@article{unpublished, title = {}, author = {Sakko, A. and Kuisma, M. and H. Jónsson}, journal = {unpublished}, volume = {}, issue = {}, pages = {}, year = {}, publisher = {}, } @article{PhysRevB.86.241404, title = {Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study}, author = {Yan, Jun and Jacobsen, Karsten W. and Thygesen, Kristian S.}, journal = {Phys. Rev. B}, volume = {86}, issue = {24}, pages = {241404}, numpages = {5}, year = {2012}, month = {Dec}, publisher = {American Physical Society}, doi = {10.1103/PhysRevB.86.241404}, url = {http://link.aps.org/doi/10.1103/PhysRevB.86.241404} } @article {QUA:QUA5, author = {Gritsenko, Oleg V. and Leeuwen, Robert Van and Baerends, Evert Jan}, title = {Direct approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential}, journal = {International Journal of Quantum Chemistry}, volume = {61}, number = {2}, publisher = {John Wiley & Sons, Inc.}, issn = {1097-461X}, url = {http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:2<231::AID-QUA5>3.0.CO;2-X}, doi = {10.1002/(SICI)1097-461X(1997)61:2<231::AID-QUA5>3.0.CO;2-X}, pages = {231--243}, year = {1997}, } @article{Baletto2002, author = "Baletto, F. and Ferrando, R. and Fortunelli, A. and Montalenti, F. and Mottet, C.", title = "Crossover among structural motifs in transition and noble-metal clusters", journal = "The Journal of Chemical Physics", year = "2002", volume = "116", number = "9", eid = "", pages = "3856-3863", url = "http://scitation.aip.org/content/aip/journal/jcp/116/9/10.1063/1.1448484", doi = "10.1063/1.1448484" } @Article{C3CP52547C, author ="Baerends, E. J. and Gritsenko, O. V. and van Meer, R.", title ="The Kohn-Sham gap{,} the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies", journal ="Phys. Chem. Chem. Phys.", year ="2013", volume ="15", issue ="39", pages ="16408-16425", publisher ="The Royal Society of Chemistry", doi ="10.1039/C3CP52547C", url ="http://dx.doi.org/10.1039/C3CP52547C", abstract ="A number of consequences of the presence of the exchange-correlation hole potential in the Kohn-Sham potential are elucidated. One consequence is that the HOMO-LUMO orbital energy difference in the KS-DFT model (the KS gap) is not {"}underestimated{"} or even {"}wrong{"}{,} but that it is physically expected to be an approximation to the excitation energy if electrons and holes are close{,} and numerically proves to be so rather accurately. It is physically not an approximation to the difference between ionization energy and electron affinity I - A (fundamental gap or chemical hardness) and also numerically differs considerably from this quantity. The KS virtual orbitals do not possess the notorious diffuseness of the Hartree-Fock virtual orbitals{,} they often describe excited states much more closely as simple orbital transitions. The Hartree-Fock model does yield an approximation to I - A as the HOMO-LUMO orbital energy difference (in Koopmans{'} frozen orbital approximation){,} if the anion is bound{,} which is often not the case. We stress the spurious nature of HF LUMOs if the orbital energy is positive. One may prefer Hartree-Fock{,} or mix Hartree-Fock and (approximate) KS operators to obtain a HOMO-LUMO gap as a Koopmans{'} approximation to I - A (in cases where A exists). That is a different one-electron model{,} which exists in its own right. But it is not an {"}improvement{"} of the KS model{,} it necessarily deteriorates the (approximate) excitation energy property of the KS gap in molecules{,} and deteriorates the good shape of the KS virtual orbitals."} @article{PhysRevA.85.022514, title = {Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory}, author = {Hellgren, Maria and Gross, E. K. U.}, journal = {Phys. Rev. A}, volume = {85}, issue = {2}, pages = {022514}, numpages = {6}, year = {2012}, month = {Feb}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.85.022514}, url = {http://link.aps.org/doi/10.1103/PhysRevA.85.022514} } @article{PhysRevLett.52.997, title = {Density-Functional Theory for Time-Dependent Systems}, author = {Runge, Erich and Gross, E. K. U.}, journal = {Phys. Rev. Lett.}, volume = {52}, issue = {12}, pages = {997--1000}, numpages = {0}, year = {1984}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevLett.52.997}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.52.997} } @article {Wortmann, author = {Wortmann, Ben and Mende, Kolja and Duffe, Stefanie and Grönhagen, Niklas and von Issendorff, Bernd and Hövel, Heinz}, title = {Ultraviolet photoelectron spectroscopy of supported mass selected silver clusters}, journal = {physica status solidi (b)}, volume = {247}, number = {5}, publisher = {WILEY-VCH Verlag}, issn = {1521-3951}, url = {http://dx.doi.org/10.1002/pssb.200945586}, doi = {10.1002/pssb.200945586}, pages = {1116--1121}, keywords = {33.60.+q, 36.40.Mr, 36.40.Cg, 68.37.Ef, 73.22.–f, 79.60.–I}, year = {2010}, } @article{PhysRevLett.93.093401, title = {Symmetry and Electronic Structure of Noble-Metal Nanoparticles and the Role of Relativity}, author = {H\"akkinen, Hannu and Moseler, Michael and Kostko, Oleg and Morgner, Nina and Hoffmann, Margarita Astruc and von Issendorff, Bernd}, journal = {Phys. Rev. Lett.}, volume = {93}, issue = {9}, pages = {093401}, numpages = {4}, year = {2004}, month = {Aug}, publisher = {American Physical Society}, doi = {10.1103/PhysRevLett.93.093401}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.93.093401} } @article{PhysRevA.75.050501, title = {Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation}, author = {Mundt, Michael and K\"ummel, Stephan and van Leeuwen, Robert and Reinhard, Paul-Gerhard}, journal = {Phys. Rev. A}, volume = {75}, issue = {5}, pages = {050501}, numpages = {4}, year = {2007}, month = {May}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.75.050501}, url = {http://link.aps.org/doi/10.1103/PhysRevA.75.050501} } @article{doi:10.1021/jp300789x, author = {Bae, Gyun-Tack and Aikens, Christine M.}, title = {Time-Dependent Density Functional Theory Studies of Optical Properties of Ag Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra}, journal = {The Journal of Physical Chemistry C}, volume = {116}, number = {18}, pages = {10356-10367}, year = {2012}, doi = {10.1021/jp300789x}, URL = {http://pubs.acs.org/doi/abs/10.1021/jp300789x}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp300789x} } @article{PhysRevA.51.170, title = {Energy expressions in density-functional theory using line integrals}, author = {van Leeuwen, Robert and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {1}, pages = {170--178}, numpages = {0}, year = {1995}, month = {Jan}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.170}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.170} } @article{PhysRevA.49.2421, title = {Exchange-correlation potential with correct asymptotic behavior}, author = {van Leeuwen, R. and Baerends, E. J.}, journal = {Phys. Rev. A}, volume = {49}, issue = {4}, pages = {2421--2431}, numpages = {0}, year = {1994}, month = {Apr}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.49.2421}, url = {http://link.aps.org/doi/10.1103/PhysRevA.49.2421} } @article{Gritsenko1995, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} } @article{Larsen2009, title = {Localized atomic basis set in the projector augmented wave method}, author = {Larsen, A. H. and Vanin, M. and Mortensen, J. J. and Thygesen, K. S. and Jacobsen, K. W.}, journal = {Phys. Rev. B}, volume = {80}, issue = {19}, pages = {195112}, numpages = {10}, year = {2009}, month = {Nov}, doi = {10.1103/PhysRevB.80.195112}, url = {http://link.aps.org/doi/10.1103/PhysRevB.80.195112}, publisher = {American Physical Society} } @article{:/content/aip/journal/jcp/128/24/10.1063/1.2943138, author = "Walter, Michael and Häkkinen, Hannu and Lehtovaara, Lauri and Puska, Martti and Enkovaara, Jussi and Rostgaard, Carsten and Mortensen, Jens Jørgen", title = "Time-dependent density-functional theory in the projector augmented-wave method", journal = "The Journal of Chemical Physics", year = "2008", volume = "128", number = "24", eid = 244101, pages = "-", url = "http://scitation.aip.org/content/aip/journal/jcp/128/24/10.1063/1.2943138", doi = "10.1063/1.2943138" } @article{Enkovaara2010, author={J Enkovaara and C Rostgaard and J J Mortensen and J Chen and M Dułak and L Ferrighi and J Gavnholt and C Glinsvad and V Haikola and H A Hansen and H H Kristoffersen and M Kuisma and A H Larsen and L Lehtovaara and M Ljungberg and O Lopez-Acevedo and P G Moses and J Ojanen and T Olsen and V Petzold and N A Romero and J Stausholm-Møller and M Strange and G A Tritsaris and M Vanin and M Walter and B Hammer and H Häkkinen and G K H Madsen and R M Nieminen and J K Nørskov and M Puska and T T Rantala and J Schiøtz and K S Thygesen and K W Jacobsen}, title={Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method}, journal={Journal of Physics: Condensed Matter}, volume={22}, number={25}, pages={253202}, url={http://stacks.iop.org/0953-8984/22/i=25/a=253202}, year={2010}, doi={doi:10.1088/0953-8984/22/25/253202}, abstract={Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn–Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package ( https://wiki.fysik.dtu.dk/gpaw [https://wiki.fysik.dtu.dk/gpaw] ) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability and systematic convergence properties. However, as a unique feature GPAW also facilitates a localized atomic-orbital basis set in addition to the grid. The efficient atomic basis set is complementary to the more accurate grid, and the possibility to seamlessly switch between the two representations provides great flexibility. While DFT allows one to study ground state properties, time-dependent density-functional theory (TDDFT) provides access to the excited states. We have implemented the two common formulations of TDDFT, namely the linear-response and the time propagation schemes. Electron transport calculations under finite-bias conditions can be performed with GPAW using non-equilibrium Green functions and the localized basis set. In addition to the basic features of the real-space PAW method, we also describe the implementation of selected exchange–correlation functionals, parallelization schemes, ΔSCF-method, x-ray absorption spectra, and maximally localized Wannier orbitals.} } @article{PhysRevLett.76.1212, title = {Excitation Energies from Time-Dependent Density-Functional Theory}, author = {Petersilka, M. and Gossmann, U. J. and Gross, E. K. U.}, journal = {Phys. Rev. Lett.}, volume = {76}, issue = {8}, pages = {1212--1215}, year = {1996}, month = {Feb}, doi = {10.1103/PhysRevLett.76.1212}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.76.1212}, publisher = {American Physical Society} } @article{Kuisma2010, title = {Kohn-Sham potential with discontinuity for band gap materials}, author = {Kuisma, M. and Ojanen, J. and Enkovaara, J. and Rantala, T. T.}, journal = {Phys. Rev. B}, volume = {82}, issue = {11}, pages = {115106}, numpages = {7}, year = {2010}, month = {Sep}, doi = {10.1103/PhysRevB.82.115106}, url = {http://link.aps.org/doi/10.1103/PhysRevB.82.115106}, publisher = {American Physical Society} } @article{PhysRevA.14.36, title = {Optimized effective atomic central potential}, author = {Talman, James D. and Shadwick, William F.}, journal = {Phys. Rev. A}, volume = {14}, issue = {1}, pages = {36--40}, year = {1976}, month = {Jul}, doi = {10.1103/PhysRevA.14.36}, url = {http://link.aps.org/doi/10.1103/PhysRevA.14.36}, publisher = {American Physical Society} } @article{PhysRevA.45.101, title = {Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory}, author = {Krieger, J. B. and Li, Yan and Iafrate, G. J.}, journal = {Phys. Rev. A}, volume = {45}, issue = {1}, pages = {101--126}, year = {1992}, month = {Jan}, doi = {10.1103/PhysRevA.45.101}, url = {http://link.aps.org/doi/10.1103/PhysRevA.45.101}, publisher = {American Physical Society} } @article{:/content/aip/journal/jcp/115/13/10.1063/1.1398093, author = "Della Sala, Fabio and Görling, Andreas", title = "Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules", journal = "The Journal of Chemical Physics", year = "2001", volume = "115", number = "13", pages = "5718-5732", url = "http://scitation.aip.org/content/aip/journal/jcp/115/13/10.1063/1.1398093", doi = "10.1063/1.1398093" } @article{PhysRevB.50.17953, title = {Projector augmented-wave method}, author = {Bl\"ochl, P. E.}, journal = {Phys. Rev. B}, volume = {50}, issue = {24}, pages = {17953--17979}, year = {1994}, month = {Dec}, doi = {10.1103/PhysRevB.50.17953}, url = {http://link.aps.org/doi/10.1103/PhysRevB.50.17953}, publisher = {American Physical Society} } @article{Scholl2012, author = { Scholl, Jonathan A. and Koh, Ai Leen and Dionne, Jennifer A.}, title = { Quantum plasmon resonances of individual metallic nanoparticles}, journal = {Nature}, volume = {483}, number = {7390}, pages = {421}, year = {2012}, doi = {10.1038/nature10904} } @Article{Haberland2013, author="Haberland, Hellmut", title="Looking from both sides", journal="Nature", year="2013", month="Feb", day="07", publisher="Nature Publishing Group, a division of Macmillan Publishers Limited. All Rights Reserved.", volume="494", number="7435", pages="E1--E2", issn="0028-0836", doi="10.1038/nature11886", url="http://dx.doi.org/10.1038/nature11886" } @article{doi:10.1021/nl0513434, author = {Schooss, Detlef and Blom, Martine N. and Parks, Joel H. and von Issendorff, Bernd and Haberland, Hellmut and Kappes, Manfred M.}, title = {The Structures of Ag55+ and Ag55-:. Trapped Ion Electron Diffraction and Density Functional Theory}, journal = {Nano Letters}, volume = {5}, number = {10}, pages = {1972-1977}, year = {2005}, doi = {10.1021/nl0513434}, note ={PMID: 16218720}, URL = {http://pubs.acs.org/doi/abs/10.1021/nl0513434}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/nl0513434} } @article{PhysRevB.72.081405, title = {Size-dependent fivefold and icosahedral symmetry in silver clusters}, author = {Xing, Xiaopeng and Danell, Ryan M. and Garz\'on, Ignacio L. and Michaelian, Karo and Blom, Martine N. and Burns, Michael M. and Parks, Joel H.}, journal = {Phys. Rev. B}, volume = {72}, issue = {8}, pages = {081405}, numpages = {4}, year = {2005}, month = {Aug}, doi = {10.1103/PhysRevB.72.081405}, url = {http://link.aps.org/doi/10.1103/PhysRevB.72.081405}, publisher = {American Physical Society} } @article{:/content/aip/journal/jcp/117/16/10.1063/1.1508368, author = "Furche, Filipp and Ahlrichs, Reinhart", title = "Adiabatic time-dependent density functional methods for excited state properties", journal = "The Journal of Chemical Physics", year = "2002", volume = "117", number = "16", pages = "7433-7447", url = "http://scitation.aip.org/content/aip/journal/jcp/117/16/10.1063/1.1508368", doi = "10.1063/1.1508368" } @article{Monreal2013, author={R Carmina Monreal and Tomasz J Antosiewicz and S Peter Apell}, title={Competition between surface screening and size quantization for surface plasmons in nanoparticles}, journal={New Journal of Physics}, volume={15}, number={8}, pages={083044}, url={http://stacks.iop.org/1367-2630/15/i=8/a=083044}, year={2013}, abstract={We present a theoretical model for analyzing the size dependence of the surface plasmon resonance of metallic nanospheres in a range of sizes down to a single nanometer. Within this model, we explicitly show how different microscopic mechanisms, namely quantization due to size (quantum size effect (QSE)) and dynamical surface screening, affect the energy of the surface plasmon. We demonstrate that the latter mechanism, which can move the surface plasma energy both toward the red or the blue, can be comparable to or even stronger than QSE. Thus, depending on material parameters, QSE may only be observed for ultra-small metal nanoparticles much closer to 1 nm in size than to 10 nm. Results presented herein are in quantitative agreement with recent published experimental results for Ag and Au.} } @article{Raza:13, author = {S{\o}ren Raza and Wei Yan and Nicolas Stenger and Martijn Wubs and N. Asger Mortensen}, journal = {Opt. Express}, keywords = {Classical and quantum physics; Surface plasmons; Metal optics ; Nanomaterials; Plasmonics}, number = {22}, pages = {27344--27355}, publisher = {OSA}, title = {Blueshift of the surface plasmon resonance in silver nanoparticles: substrate effects}, volume = {21}, month = {Nov}, year = {2013}, url = {http://www.opticsexpress.org/abstract.cfm?URI=oe-21-22-27344}, doi = {10.1364/OE.21.027344}, abstract = {We study the blueshift of the surface plasmon (SP) resonance energy of isolated Ag nanoparticles with decreasing particle diameter, which we recently measured using electron energy loss spectroscopy (EELS) \&\#x0005B;1\&\#x0005D;. As the particle diameter decreases from 26 down to 3.5 nm, a large blueshift of 0.5 eV of the SP resonance energy is observed. In this paper, we base our theoretical interpretation of our experimental findings on the nonlocal hydrodynamic model, and compare the effect of the substrate on the SP resonance energy to the approach of an effective homogeneous background permittivity. We derive the nonlocal polarizability of a small metal sphere embedded in a homogeneous dielectric environment, leading to the nonlocal generalization of the classical Clausius\&\#x02013;Mossotti factor. We also present an exact formalism based on multipole expansions and scattering matrices to determine the optical response of a metal sphere on a dielectric substrate of finite thickness, taking into account retardation and nonlocal effects. We find that the substrate-based calculations show a similar-sized blueshift as calculations based on a sphere in a homogeneous environment, and that they both agree qualitatively with the EELS measurements.}, } @article{doi:10.1021/jp203481m, author = {Lermé, Jean}, title = {Size Evolution of the Surface Plasmon Resonance Damping in Silver Nanoparticles: Confinement and Dielectric Effects}, journal = {The Journal of Physical Chemistry C}, volume = {115}, number = {29}, pages = {14098-14110}, year = {2011}, doi = {10.1021/jp203481m}, URL = {http://pubs.acs.org/doi/abs/10.1021/jp203481m}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp203481m} } @article {Charle1998, author = {Charlé, K.-P. and König, L. and Nepijko, S. and Rabin, I. and Schulze, W.}, title = {The Surface Plasmon Resonance of Free and Embedded Ag-Clusters in the Size Range 1,5 nm < D < 30 nm}, journal = {Crystal Research and Technology}, volume = {33}, number = {7-8}, publisher = {WILEY-VCH Verlag}, issn = {1521-4079}, url = {http://dx.doi.org/10.1002/(SICI)1521-4079(199810)33:7/8<1085::AID-CRAT1085>3.0.CO;2-A}, doi = {10.1002/(SICI)1521-4079(199810)33:7/8<1085::AID-CRAT1085>3.0.CO;2-A}, pages = {1085--1096}, year = {1998}, } @article{Yabana1999, title = {Optical response of small silver clusters}, author = {Yabana, K. and Bertsch, G. F.}, journal = {Phys. Rev. A}, volume = {60}, issue = {5}, pages = {3809--3814}, numpages = {0}, year = {1999}, month = {Nov}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.60.3809}, url = {http://link.aps.org/doi/10.1103/PhysRevA.60.3809} } @article{Vasiliev1999, author = {Vasiliev, Igor and Serdar, \"{O} and Chelikowsky, James R}, number = {2}, pages = {1919--1922}, journal = {Phys. Rev. Lett}, title = {{Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters}}, year = {1999} } @article{Prodan2003, author = {Prodan, E. and Nordlander, P. and Halas, N. J.}, doi = {10.1021/nl034594q}, issn = {1530-6984}, journal = {Nano Letters}, month = oct, number = {10}, pages = {1411--1415}, title = {{Electronic Structure and Optical Properties of Gold Nanoshells}}, url = {http://pubs.acs.org/doi/abs/10.1021/nl034594q}, volume = {3}, year = {2003} } @article{Yasuike2011, author = {Yasuike, Tomokazu and Nobusada, Katsuyuki and Hayashi, Michitoshi}, doi = {10.1103/PhysRevA.83.013201}, issn = {1050-2947}, journal = {Physical Review A}, month = jan, number = {1}, pages = {013201}, title = {{Collectivity of plasmonic excitations in small sodium clusters with ring and linear structures}}, url = {http://link.aps.org/doi/10.1103/PhysRevA.83.013201}, volume = {83}, year = {2011} } @article{Yan2007, author = {Yan, Jun and Yuan, Zhe and Gao, Shiwu}, doi = {10.1103/PhysRevLett.98.216602}, issn = {0031-9007}, journal = {Physical Review Letters}, month = may, number = {21}, pages = {216602}, title = {{End and Central Plasmon Resonances in Linear Atomic Chains}}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.98.216602}, volume = {98}, year = {2007} } @article{Zhang.arXiv, author = {P. Zhang and J. Feist and A. Rubio and P. Garc\'{i}a-Gonzales and F.J.Garc\'{i}a-Vidal}, note={arXiv:1403.8016v1} } @article{PhysRevB.90.161407, title = {\textit{Ab initio} nanoplasmonics: The impact of atomic structure}, author = {Zhang, Pu and Feist, Johannes and Rubio, Angel and Garc\'\ia-Gonz\'alez, Pablo and Garc\'\ia-Vidal, F. J.}, journal = {Phys. Rev. B}, volume = {90}, issue = {16}, pages = {161407}, numpages = {5}, year = {2014}, month = {Oct}, publisher = {American Physical Society}, doi = {10.1103/PhysRevB.90.161407}, url = {http://link.aps.org/doi/10.1103/PhysRevB.90.161407} } @article{Bernadotte2013, author = {Bernadotte, Stephan and Evers, Ferdinand and Jacob, Christoph R.}, doi = {10.1021/jp3113073}, issn = {1932-7447}, journal = {The Journal of Physical Chemistry C}, month = jan, number = {4}, pages = {1863--1878}, title = {{Plasmons in Molecules}}, url = {http://pubs.acs.org/doi/abs/10.1021/jp3113073}, volume = {117}, year = {2013} } @article{Malola2013, author = {Malola, SA and Lehtovaara, L and Enkovaara, J and H\"{a}kkinen, HJ}, doi = {10.1021/nn4046634}, journal = {ACS nano}, keywords = {gold,monolayer-protected cluster,optical absorption,plasmon,theory,time-dependent density functional perturbation}, number = {11}, pages = {10263}, title = {{Birth of the Localized Surface Plasmon Resonance in Monolayer Protected Gold Nanoclusters}}, url = {http://pubs.acs.org/doi/abs/10.1021/nn4046634}, volume = {7}, year = {2013} } @article{Chelikowsky1994, author = {Chelikowsky, JR and Troullier, N and Saad, Y}, journal = {Physical Review Letters}, number = {8}, pages = {1240--1243}, title = {{Finite-difference-pseudopotential method: Electronic structure calculations without a basis}}, url = {http://prl.aps.org/abstract/PRL/v72/i8/p1240\_1}, volume = {72}, year = {1994} } @misc{Casida1995, author = {M. E. Casida}, note = {in \emph{Recent Advances in Density Functional Methods}, Part I, edited by D.~P.~Chong (World Scientific, Singapore, 1995), p.~155} } @article{Yabana1996, title = {Time-dependent local-density approximation in real time}, author = {Yabana, K. and Bertsch, G. F.}, journal = {Phys. Rev. B}, volume = {54}, issue = {7}, pages = {4484--4487}, numpages = {0}, year = {1996}, month = {Aug}, publisher = {American Physical Society}, doi = {10.1103/PhysRevB.54.4484}, url = {http://link.aps.org/doi/10.1103/PhysRevB.54.4484} } @misc{gpaw, note = {The code is available from the GPAW main branch} } @article{Noguez2007, author = {Noguez, C.}, doi = {10.1021/jp066539m}, file = {:localwrk/sakkoa1/xdg/.share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Noguez - 2007 - Surface Plasmons on Metal Nanoparticles The Influence of Shape and Physical Environment.pdf:pdf}, issn = {1932-7447}, journal = {Journal of Physical Chemistry C}, month = mar, number = {10}, pages = {3806--3819}, title = {{Surface Plasmons on Metal Nanoparticles: The Influence of Shape and Physical Environment}}, url = {http://pubs.acs.org/cgi-bin/doilookup/?10.1021/jp066539m}, volume = {111}, year = {2007} } @article{Yang2011, abstract = {The absorption spectra of 5 nm noble metal nanoparticles (Ag, Au, and Cu) with typical morphologies of multiply twinned particles (MTPs) and single crystals are calculated by using the discrete dipole approximation method. Among the considered morphologies, it is found that icosahedral, cuboctahedral and truncated octahedral particles behave like quasispherical particles whereas the optical response of the decahedral particles significantly differs from the others. This result, which originates from the shape anisotropy of the decahedron, points out the capacity to discriminate decahedral MTPs from a population of particles with mixed crystallinities and related quasispherical shapes.}, author = {Yang, Peng and Portal\`{e}s, Herv\'{e} and Pileni, Marie-Paule}, doi = {10.1063/1.3523645}, file = {:home/sakkoa1/Downloads/9c96051f18ef5248ae.pdf:pdf}, issn = {1089-7690}, journal = {The Journal of chemical physics}, keywords = {Copper,Copper: chemistry,Crystallization,Gold,Gold: chemistry,Metal Nanoparticles,Metal Nanoparticles: chemistry,Particle Size,Silver,Silver: chemistry,Surface Plasmon Resonance,Surface Properties}, month = jan, number = {2}, pages = {024507}, pmid = {21241120}, title = {{Dependence of the localized surface plasmon resonance of noble metal quasispherical nanoparticles on their crystallinity-related morphologies.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/21241120}, volume = {134}, year = {2011} } @article{Pillai2010, author = {Pillai, S. and Green, M.a.}, doi = {10.1016/j.solmat.2010.02.046}, file = {:localwrk/sakkoa1/xdg/.share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Pillai, Green - 2010 - Plasmonics for photovoltaic applications.pdf:pdf}, issn = {09270248}, journal = {Solar Energy Materials and Solar Cells}, keywords = {Light trapping,Nanoparticles,Photovoltaics,Silicon,Surface plasmons,Third generation solar cells}, month = sep, number = {9}, pages = {1481--1486}, publisher = {Elsevier}, title = {{Plasmonics for photovoltaic applications}}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0927024810001005}, volume = {94}, year = {2010} } @article{Xiao2013, title={Plasmon-enhanced chemical reactions}, author={Manda Xiao and Ruibin Jiang and Feng Wang and Caihong Fang and Jianfang Wang and Jimmy C. Yub}, journal={J. Mater. Chem. A}, year={2013}, volume={1}, pages={5790}, doi={10.1039/C3TA01450A} } @article{Willets2007, abstract = {Localized surface plasmon resonance (LSPR) spectroscopy of metallic nanoparticles is a powerful technique for chemical and biological sensing experiments. Moreover, the LSPR is responsible for the electromagnetic-field enhancement that leads to surface-enhanced Raman scattering (SERS) and other surface-enhanced spectroscopic processes. This review describes recent fundamental spectroscopic studies that reveal key relationships governing the LSPR spectral location and its sensitivity to the local environment, including nanoparticle shape and size. We also describe studies on the distance dependence of the enhanced electromagnetic field and the relationship between the plasmon resonance and the Raman excitation energy. Lastly, we introduce a new form of LSPR spectroscopy, involving the coupling between nanoparticle plasmon resonances and adsorbate molecular resonances. The results from these fundamental studies guide the design of new sensing experiments, illustrated through applications in which researchers use both LSPR wavelength-shift sensing and SERS to detect molecules of chemical and biological relevance.}, author = {Willets, Katherine A and {Van Duyne}, Richard P}, doi = {10.1146/annurev.physchem.58.032806.104607}, issn = {0066-426X}, journal = {Annual Review of Physical Chemistry}, keywords = {Nanostructures,Nanostructures: chemistry,Nanostructures: ultrastructure,Spectrum Analysis,Surface Plasmon Resonance,Surface Plasmon Resonance: instrumentation,Surface Plasmon Resonance: methods}, month = jan, pages = {267--97}, pmid = {17067281}, title = {{Localized surface plasmon resonance spectroscopy and sensing.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/17067281}, volume = {58}, year = {2007} } @article{Henzie2009, abstract = {This review focuses on nanofabrication tools, based on soft lithography, which can generate a wide range of noble-metal structures with exceptional optical properties. These techniques offer a scalable and practical approach for producing arrays of complementary plasmonic structures (nanoholes and nanoparticles) and, in addition, expand the possible architectures of plasmonic materials because the metal building blocks can be organized over multiple length scales. We describe the preparation and characterization of five different systems: subwavelength nanohole arrays, finite arrays of nanoholes, microscale arrays of nanoholes, multiscale arrays of nanoparticles, and pyramidal particles. We also discuss how the surface plasmon resonances of these structures can be tuned across visible and near-infrared wavelengths by varying different parameters. Applications and future prospects of these nanostructured metals are addressed.}, author = {Henzie, Joel and Lee, Jeunghoon and Lee, Min Hyung and Hasan, Warefta and Odom, Teri W}, doi = {10.1146/annurev.physchem.040808.090352}, issn = {0066-426X}, journal = {Annual Review of Physical Chemistry}, keywords = {Electron,Finite Element Analysis,Microscopy,Nanostructures,Nanostructures: chemistry,Nanostructures: ultrastructure,Scanning,Spectrum Analysis}, month = jan, pages = {147--65}, pmid = {18928404}, title = {{Nanofabrication of plasmonic structures.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/18928404}, volume = {60}, year = {2009} } @article{Bingham2010, author = {Bingham, Julia M. and Anker, Jeffrey N. and Kreno, Lauren E. and Van Duyne, Richard P.}, title = {Gas Sensing with High-Resolution Localized Surface Plasmon Resonance Spectroscopy}, journal = {Journal of the American Chemical Society}, volume = {132}, number = {49}, pages = {17358-17359}, year = {2010}, doi = {10.1021/ja1074272}, note ={PMID: 21090714}, URL = {http://dx.doi.org/10.1021/ja1074272}, eprint = {http://dx.doi.org/10.1021/ja1074272}} @article{Jensen2000, author = {Jensen, Traci R. and Malinsky, Michelle Duval and Haynes, Christy L. and {Van Duyne}, Richard P.}, doi = {10.1021/jp002435e}, file = {:home/sakkoa1/Downloads/jp002435e.pdf:pdf}, issn = {1520-6106}, journal = {The Journal of Physical Chemistry B}, month = nov, number = {45}, pages = {10549--10556}, title = {{Nanosphere Lithography:  Tunable Localized Surface Plasmon Resonance Spectra of Silver Nanoparticles}}, url = {http://pubs.acs.org/doi/abs/10.1021/jp002435e}, volume = {104}, year = {2000} } @article{Morton2011, author = {Morton, Seth M and Silverstein, Daniel W and Jensen, Lasse}, doi = {10.1021/cr100265f}, file = {:localwrk/sakkoa1/xdg/.share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Morton, Silverstein, Jensen - 2011 - Theoretical studies of plasmonics using electronic structure methods(4).pdf:pdf}, issn = {1520-6890}, journal = {Chemical Reviews}, month = jun, number = {6}, pages = {3962--94}, pmid = {21344862}, title = {{Theoretical studies of plasmonics using electronic structure methods.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/21344862}, volume = {111}, year = {2011} } @article{Perdew2008, author = {Perdew, John and Ruzsinszky, Adrienn and Csonka, G\'{a}bor and Vydrov, Oleg and Scuseria, Gustavo and Constantin, Lucian and Zhou, Xiaolan and Burke, Kieron}, doi = {10.1103/PhysRevLett.100.136406}, file = {:home/sakkoa1/Downloads/PhysRevLett.100.136406.pdf:pdf}, issn = {0031-9007}, journal = {Physical Review Letters}, month = apr, number = {13}, pages = {136406}, title = {{Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces}}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.100.136406}, volume = {100}, year = {2008} } @article{Staedele1997, author = {Städele, M. and Majewski, J. and Vogl, P. and Görling, A.}, doi = {10.1103/PhysRevLett.79.2089}, file = {:home/sakkoa1/Downloads/PhysRevLett.79.2089.pdf:pdf}, issn = {0031-9007}, journal = {Physical Review Letters}, month = sep, number = {11}, pages = {2089--2092}, title = {{Exact Kohn-Sham Exchange Potential in Semiconductors}}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.79.2089}, volume = {79}, year = {1997} } @article{Castelli2012, author = {Castelli, Ivano E. and Olsen, Thomas and Datta, Soumendu and Landis, David D. and Dahl, Søren and Thygesen, Kristian S. and Jacobsen, Karsten W.}, doi = {10.1039/c1ee02717d}, file = {:home/sakkoa1/Downloads/c1ee02717d.pdf:pdf}, issn = {1754-5692}, journal = {Energy \& Environmental Science}, number = {2}, pages = {5814}, title = {{Computational screening of perovskite metal oxides for optimal solar light capture}}, url = {http://xlink.rsc.org/?DOI=c1ee02717d}, volume = {5}, year = {2012} } @article{Yan2011, title = {First-principles study of surface plasmons on Ag(111) and H/Ag(111)}, author = {Yan, Jun and Jacobsen, Karsten W. and Thygesen, Kristian S.}, journal = {Phys. Rev. B}, volume = {84}, issue = {23}, pages = {235430}, numpages = {4}, year = {2011}, month = {Dec}, doi = {10.1103/PhysRevB.84.235430}, url = {http://link.aps.org/doi/10.1103/PhysRevB.84.235430}, publisher = {American Physical Society} } @article{Sonnichsen2002, author = {S\"{o}nnichsen, C. and Franzl, T. and Wilk, T. and von Plessen, G. and Feldmann, J.}, doi = {10.1103/PhysRevLett.88.077402}, file = {:home/sakkoa1/Downloads/PhysRevLett.88.077402.pdf:pdf}, issn = {0031-9007}, journal = {Physical Review Letters}, month = jan, number = {7}, pages = {077402}, title = {{Drastic Reduction of Plasmon Damping in Gold Nanorods}}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.88.077402}, volume = {88}, year = {2002} } @article{Yan2011Linear, title = {Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces}, author = {Yan, Jun and Mortensen, Jens. J. and Jacobsen, Karsten W. and Thygesen, Kristian S.}, journal = {Phys. Rev. B}, volume = {83}, issue = {24}, pages = {245122}, numpages = {10}, year = {2011}, month = {Jun}, publisher = {American Physical Society}, doi = {10.1103/PhysRevB.83.245122}, url = {http://link.aps.org/doi/10.1103/PhysRevB.83.245122} } @article{Lerme2010, author = {Lerme, J}, journal = {Phys. Chem. Lett.}, year = {2010}, volume = {1}, pages = {2922} } @article{Sakko2014, author={Arto Sakko and Tuomas P Rossi and Risto M Nieminen}, title={Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach}, journal={Journal of Physics: Condensed Matter}, volume={26}, number={31}, pages={315013}, url={http://stacks.iop.org/0953-8984/26/i=31/a=315013}, year={2014}, abstract={The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na 2 molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na 2 molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na 2 molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the backcoupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics.} } @article{Hakkinen, title = {Symmetry and Electronic Structure of Noble-Metal Nanoparticles and the Role of Relativity}, author = {H\"akkinen, Hannu and Moseler, Michael and Kostko, Oleg and Morgner, Nina and Hoffmann, Margarita Astruc and von Issendorff, Bernd}, journal = {Phys. Rev. Lett.}, volume = {93}, issue = {9}, pages = {093401}, numpages = {4}, year = {2004}, month = {Aug}, publisher = {American Physical Society}, doi = {10.1103/PhysRevLett.93.093401}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.93.093401} } @article{Giannini2011, author = {Giannini, Vincenzo and Fern\'{a}ndez-Dom\'{\i}nguez, Antonio I and Heck, Susannah C and Maier, Stefan A}, doi = {10.1021/cr1002672}, issn = {1520-6890}, journal = {Chemical Reviews}, month = jun, number = {6}, pages = {3888--912}, pmid = {21434605}, title = {{Plasmonic nanoantennas: fundamentals and their use in controlling the radiative properties of nanoemitters.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/21434605}, volume = {111}, year = {2011} } @article{Kelly2003, author = {Kelly, K L and Coronado, E and Zhao, L L and Schatz, G C}, file = {:home/sakkoa1/Downloads/jp026731y (1).pdf:pdf}, journal = {The Journal of Physical Chemistry B}, pages = {668--677}, title = {{The optical properties of metal nanoparticles: the influence of size, shape, and dielectric environment}}, url = {http://pubs.acs.org/doi/abs/10.1021/jp026731y}, volume = {107}, year = {2003} } @article{LopezLozano2013, author = {López-Lozano, Xóchitl and Mottet, C. and Weissker, H.-Ch.}, doi = {10.1021/jp309957y}, issn = {1932-7447}, journal = {The Journal of Physical Chemistry C}, month = feb, number = {6}, pages = {3062--3068}, title = {{Effect of Alloying on the Optical Properties of Ag–Au Nanoparticles}}, url = {http://pubs.acs.org/doi/abs/10.1021/jp309957y}, volume = {117}, year = {2013} } @article{Xia2009, author = {Xia, Chunlei and Yin, Chunrong and Kresin, Vitaly V}, doi = {10.1103/PhysRevLett.102.156802}, file = {:localwrk/sakkoa1/xdg/.share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Xia, Yin, Kresin - 2009 - Photoabsorption by Volume Plasmons in Metal Nanoclusters.pdf:pdf}, journal={Physical Review Letters}, number = {April}, pages = {5--8}, title = {{Photoabsorption by Volume Plasmons in Metal Nanoclusters}}, volume = {156802}, year = {2009} } @article{Prodan2002, author = {Prodan, E and Nordlander, P}, journal = {Chemical Physics Letterss letters}, number = {January}, pages = {140--146}, title = {{Electronic structure and polarizability of metallic nanoshells}}, url = {http://www.sciencedirect.com/science/article/pii/S0009261401014099}, volume = {352}, year = {2002} } @article{Serra1997, author = {Serra, L and Rubio, Angel}, journal = {Physical Review Letters}, number = {8}, pages = {1428}, title = {{Core polarization in the optical response of metal clusters: generalized time-dependent density-functional theory}}, url = {http://prl.aps.org/abstract/PRL/v78/i8/p1428\_1}, volume = {78}, year = {1997} } @article{LopezLozano2014, abstract = {It is known that the surface-plasmon resonance (SPR) in small spherical Au nanoparticles of about 2 nm is strongly damped. We demonstrate that small Au nanorods with a high aspect ratio develop a strong longitudinal SPR, with intensity comparable to that in Ag rods, as soon as the resonance energy drops below the onset of the interband transitions due to the geometry. We present ab initio calculations of time-dependent density-functional theory of rods with lengths of up to 7 nm. By changing the length and width, not only the energy but also the character of the resonance in Au rods can be tuned. Moreover, the aspect ratio alone is not sufficient to predict the character of the spectrum; the absolute size matters.}, author = {López-Lozano, Xóchitl and Barron, Hector and Mottet, Christine and Weissker, Hans-Christian}, doi = {10.1039/c3cp53702a}, issn = {1463-9084}, journal = {Physical chemistry chemical physics : PCCP}, month = feb, number = {5}, pages = {1820--3}, pmid = {24343038}, title = {{Aspect-ratio- and size-dependent emergence of the surface-plasmon resonance in gold nanorods--an ab initio TDDFT study.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/24343038}, volume = {16}, year = {2014} } @article{Sonnichsen2002b, author = {S\"{o}nnichsen, C and Franzl, T and Wilk, T and von Plessen, G and Feldmann, J}, file = {:home/sakkoa1/Downloads/1367-2630\_4\_1\_393.pdf:pdf}, journal = {New Journal of \ldots}, pages = {93.1--93.7}, title = {{Plasmon resonances in large noble-metal clusters}}, url = {http://iopscience.iop.org/1367-2630/4/1/393}, volume = {93}, year = {2002} } @article{Joswig2008, author = {Joswig, Jan-Ole and Tunturivuori, Lasse O and Nieminen, Risto M}, doi = {10.1063/1.2814161}, journal = {Journal of Chemical Physics}, pages = {014707}, title = {{Photoabsorption in sodium clusters on the basis of time-dependent density- functional theory Photoabsorption in sodium clusters on the basis of time-dependent density-functional theory}}, volume = {128}, year = {2008} } @article{Schooss2005, author = {Schooss, D and Blom, MN and Parks, JH and von Issendorff, B and Haberland, Hellmut and Kappes, MM}, journal = {Nano Letters}, number = {10}, pages = {1972}, title = {{The Structures of Ag55+ and Ag55-: Trapped Ion Electron Diffraction and Density Functional Theory}}, url = {http://pubs.acs.org/doi/abs/10.1021/nl0513434}, volume = {5}, year = {2005} } @article{Yan2011b, author = {Yan, Jun and Jacobsen, Karsten W. and Thygesen, Kristian S.}, doi = {10.1103/PhysRevB.84.235430}, file = {:home/sakkoa1/Downloads/AgH\_plasmons.pdf:pdf}, issn = {1098-0121}, journal = {Physical Review B}, month = dec, number = {23}, pages = {235430}, title = {{First-principles study of surface plasmons on Ag(111) and H/Ag(111)}}, url = {http://link.aps.org/doi/10.1103/PhysRevB.84.235430}, volume = {84}, year = {2011} } @article{Larsen2011, author = {Larsen, A. H. and Kleis, J. and Thygesen, K. S. and Nørskov, J. K. and Jacobsen, K. W.}, doi = {10.1103/PhysRevB.84.245429}, issn = {1098-0121}, journal = {Physical Review B}, month = dec, number = {24}, pages = {245429}, title = {{Electronic shell structure and chemisorption on gold nanoparticles}}, url = {http://link.aps.org/doi/10.1103/PhysRevB.84.245429}, volume = {84}, year = {2011} } @article{GarciaRisueno2014, abstract = {We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an estimation on the performance-in terms of both numerical complexity and accuracy-of popular Poisson solvers, and to give an intuitive idea on the way these solvers operate. Highly parallelizable routines have been implemented in a first-principle simulation code (Octopus) to be used in our tests, so that reliable conclusions about the capability of methods to tackle large systems in cluster computing can be obtained from our work.}, author = {Garc\'{\i}a-Risue\~{n}o, Pablo and Alberdi-Rodriguez, Joseba and Oliveira, Micael J T and Andrade, Xavier and Pippig, Michael and Muguerza, Javier and Arruabarrena, Agustin and Rubio, Angel}, doi = {10.1002/jcc.23487}, issn = {1096-987X}, journal = {Journal of computational chemistry}, month = mar, number = {6}, pages = {427--44}, pmid = {24249048}, title = {{A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/24249048}, volume = {35}, year = {2014} } @article{Castro2003, author = {Castro, Alberto and Rubio, Angel and Stott, M J}, doi = {10.1139/P03-078}, journal = {Canadian Journal of Physics}, pages = {1151--1164}, title = {{Solution of Poissons equation for finite systems using plane-wave methods}}, volume = {1164}, year = {2003} } @article{McFarland2003, author = {McFarland, Adam D. and {Van Duyne}, Richard P.}, doi = {10.1021/nl034372s}, issn = {1530-6984}, journal = {Nano Letters}, month = aug, number = {8}, pages = {1057--1062}, title = {{Single Silver Nanoparticles as Real-Time Optical Sensors with Zeptomole Sensitivity}}, url = {http://pubs.acs.org/doi/abs/10.1021/nl034372s}, volume = {3}, year = {2003} } @article{Mayer2011, author = {Mayer, Kathryn M and Hafner, Jason H}, doi = {10.1021/cr100313v}, issn = {1520-6890}, journal = {Chemical reviews}, month = jun, number = {6}, pages = {3828--57}, pmid = {21648956}, title = {{Localized surface plasmon resonance sensors.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/21648956}, volume = {111}, year = {2011} } @article{Tan2014, abstract = {Quantum tunneling between two plasmonic resonators links nonlinear quantum optics with terahertz nanoelectronics. We describe the direct observation of and control over quantum plasmon resonances at length scales in the range 0.4 to 1.3 nanometers across molecular tunnel junctions made of two plasmonic resonators bridged by self-assembled monolayers (SAMs). The tunnel barrier width and height are controlled by the properties of the molecules. Using electron energy-loss spectroscopy, we directly observe a plasmon mode, the tunneling charge transfer plasmon, whose frequency (ranging from 140 to 245 terahertz) is dependent on the molecules bridging the gaps.}, author = {Tan, Shu Fen and Wu, Lin and Yang, Joel K W and Bai, Ping and Bosman, Michel and Nijhuis, Christian A}, doi = {10.1126/science.1248797}, file = {:home/sakkoa1/Downloads/Science-2014-Tan-1496-9.pdf:pdf}, issn = {1095-9203}, journal = {Science (New York, N.Y.)}, month = mar, number = {6178}, pages = {1496--9}, pmid = {24675958}, title = {{Quantum plasmon resonances controlled by molecular tunnel junctions.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/24675958}, volume = {343}, year = {2014} } @article{Tiggesbaumker1993, author = {Tiggesb\"{a}umker, J and K\"{o}ller, L and Meiwes-Broer, K and Liebsch, A}, journal = {Physical Review A}, number = {3}, pages = {1749--1752}, title = {{Blue shift of the Mie plasma frequency in Ag clusters and particles}}, url = {http://journals.aps.org/pra/abstract/10.1103/PhysRevA.48.R1749}, volume = {48}, year = {1993} } @article{Johnson1972, author = {Johnson, PB and Christy, RW}, journal = {Physical Review B}, number = {12}, pages = {4370}, title = {{Optical constants of the noble metals}}, url = {http://prb.aps.org/abstract/PRB/v6/i12/p4370\_1}, volume = {6}, year = {1972} } @article{Coomar2011, abstract = {We develop near-field (NF), a very efficient finite-difference time-dependent (FDTD) approach for simulating electromagnetic systems in the near-field regime. NF is essentially a time-dependent version of the quasistatic frequency-dependent Poisson algorithm. We assume that the electric field is longitudinal, and hence propagates only a set of time-dependent polarizations and currents. For near-field scales, the time step (dt) is much larger than in the usual Maxwell FDTD approach, as it is not related to the velocity of light; rather, it is determined by the rate of damping and plasma oscillations in the material, so dt = 2.5 a.u. was well converged in our simulations. The propagation in time is done via a leapfrog algorithm much like Yee's method, and only a single spatial convolution is needed per time step. In conjunction, we also develop a new and very accurate 8 and 9 Drude-oscillators fit to the permittivity of gold and silver, desired here because we use a large time step. We show that NF agrees with Mie-theory in the limit of small spheres and that it also accurately describes the evolution of the spectral shape as a function of the separation between two gold or silver spheres. The NF algorithm is especially efficient for systems with small scale dynamics and makes it very simple to introduce additional effects such as embedding.}, author = {Coomar, Arunima and Arntsen, Christopher and Lopata, Kenneth A and Pistinner, Shlomi and Neuhauser, Daniel}, doi = {10.1063/1.3626549}, issn = {1089-7690}, journal = {The Journal of Chemical Physics}, month = aug, number = {8}, pages = {084121}, pmid = {21895173}, title = {{Near-field: a finite-difference time-dependent method for simulation of electrodynamics on small scales.}}, url = {http://www.ncbi.nlm.nih.gov/pubmed/21895173}, volume = {135}, year = {2011} } @article{blacs, author={Dongarra, J. and Whaley, R. C.}, title={A User's Guide to the BLACS v1.1.}, journal={Technical Report UT-CS-95-281. LAPACK Working Note 94.}, month={may}, year={1997} } @BOOK{scalapack, AUTHOR = {Blackford, L. S. and Choi, J. and Cleary, A. and D'Azevedo, E. and Demmel, J. and Dhillon, I. and Dongarra, J. and Hammarling, S. and Henry, G. and Petitet, A. and Stanley, K. and Walker, D. and Whaley, R. C.}, TITLE = {{ScaLAPACK} Users' Guide}, PUBLISHER = {Society for Industrial and Applied Mathematics}, YEAR = {1997}, ADDRESS = {Philadelphia, PA}, ISBN = {0-89871-397-8 (paperback)} } @article{doi:10.1021/jp5016565, author = {Barcaro, Giovanni and Sementa, Luca and Fortunelli, Alessandro and Stener, Mauro}, title = {Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations}, journal = {The Journal of Physical Chemistry C}, volume = {118}, number = {23}, pages = {12450-12458}, year = {2014}, doi = {10.1021/jp5016565}, URL = {http://dx.doi.org/10.1021/jp5016565}, eprint = {http://dx.doi.org/10.1021/jp5016565} } @article{PhysRevLett.77.3865, title = {Generalized Gradient Approximation Made Simple}, author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias}, journal = {Phys. Rev. Lett.}, volume = {77}, issue = {18}, pages = {3865--3868}, numpages = {0}, year = {1996}, month = {Oct}, publisher = {American Physical Society}, doi = {10.1103/PhysRevLett.77.3865}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.77.3865} } @article{Rossi2015, Title = {Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets}, Author = {T. P. Rossi and S. Lehtola and A. Sakko and M. J. Puska and R. M. Nieminen}, Journal = {J. Chem. Phys.}, Year = {2015}, Pages = {to be published} } @article{PhysRev.85.338, title = {A Collective Description of Electron Interactions: II. Collective $\mathrm{vs}$ Individual Particle Aspects of the Interactions}, author = {Pines, David and Bohm, David}, journal = {Phys. Rev.}, volume = {85}, issue = {2}, pages = {338--353}, numpages = {0}, year = {1952}, month = {Jan}, publisher = {American Physical Society}, doi = {10.1103/PhysRev.85.338}, url = {http://link.aps.org/doi/10.1103/PhysRev.85.338} } @article{PhysRev.136.B864, title = {Inhomogeneous Electron Gas}, author = {Hohenberg, P. and Kohn, W.}, journal = {Phys. Rev.}, volume = {136}, issue = {3B}, pages = {B864--B871}, numpages = {0}, year = {1964}, month = {Nov}, publisher = {American Physical Society}, doi = {10.1103/PhysRev.136.B864}, url = {http://link.aps.org/doi/10.1103/PhysRev.136.B864} } @article{PhysRev.140.A1133, title = {Self-Consistent Equations Including Exchange and Correlation Effects}, author = {Kohn, W. and Sham, L. J.}, journal = {Phys. Rev.}, volume = {140}, issue = {4A}, pages = {A1133--A1138}, numpages = {0}, year = {1965}, month = {Nov}, publisher = {American Physical Society}, doi = {10.1103/PhysRev.140.A1133}, url = {http://link.aps.org/doi/10.1103/PhysRev.140.A1133} }