Difference between revisions of "Publications using SALMON"
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Published papers that use SALMON will be useful to know what SALMON can do. | Published papers that use SALMON will be useful to know what SALMON can do. | ||
| − | We list papers that | + | We list papers that use SALMON and its former programs including GCEED developed in Institute of Molecular Science and ARTED developed in University of Tsukuba. |
If you publish a paper using SALMON and the paper does not appear here, please let us know of it. | If you publish a paper using SALMON and the paper does not appear here, please let us know of it. | ||
| − | === | + | ===2018=== |
| − | |||
| + | *[Solid] [Linear Response, Nonlinear Optics]<br />C. D. Pemmaraju, F. D. Vila, J. J. Kas, S. A. Sato, J. Rehr, K. Yabana, and David Prendergast<br /> Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set<br /> ''Comp. Phys. Comm.'' '''226''', 30 (2018)<br /> https://doi.org/10.1016/j.cpc.2018.01.013 | ||
| − | *[ | + | *[HPC] [Performance Evaluation]<br />Y. Hirokawa, T. Boku, S. A. Sato, and K. Yabana<br /> Performance Evaluation of Large Scale Electron Dynamics Simulation under Many-core Cluster based on Knights Landing<br /> ''The 1st International Conference on HPCAsia2018'' (2018)<br /> https://doi.org/10.1145/3149457.3149465 |
| − | *[Interface] [SiO2–graphene–boron nitride] [Bias Voltage] <br /> K. Iida, M. Noda and K. Nobusada, <br /> Development of Theoretical Approach for Describing Electronic Properties of Hetero-Interface Systems under Applied Bias Voltage <br /> '' J. Chem. Phys.'' ''' 146''', 084706 (2017) <br /> | + | === 2017=== |
| + | |||
| + | *[Nanostructure] [Acetylene/IRMOF-10] [Optical near field] <br /> M. Noda, M. Yamaguchi and K. Nobusada, <br />Second Harmonic Excitation of Acetylene by the Optical Near Field Generated in a Porous Material <br /> ''J. Phys. Chem.'' ''' C 121''', 11687 (2017) <br /> https://doi.org/10.1021/acs.jpcc.7b02744 | ||
| + | |||
| + | *[Interface] [SiO2–graphene–boron nitride] [Bias Voltage] <br /> K. Iida, M. Noda and K. Nobusada, <br /> Development of Theoretical Approach for Describing Electronic Properties of Hetero-Interface Systems under Applied Bias Voltage <br /> '' J. Chem. Phys.'' ''' 146''', 084706 (2017) <br /> https://doi.org/10.1063/1.4976970 | ||
=== 2016 === | === 2016 === | ||
| − | * [Solid][Diamond][Attosecond] <br /> M. Lucchini, S.A. Sato, A. Ludwig, J. Herrmann, M. Volkov, L. Kasmi, Y. Shinohara, K. Yabana, L. Gallmann, U. Keller<br /> Attosecond dynamical Franz-Keldysh effect in polycrystalline diamond <br /> ''Science'' '''353''', 916-919 (2016). <br /> | + | * [Solid][Diamond][Attosecond] <br /> M. Lucchini, S.A. Sato, A. Ludwig, J. Herrmann, M. Volkov, L. Kasmi, Y. Shinohara, K. Yabana, L. Gallmann, U. Keller<br /> Attosecond dynamical Franz-Keldysh effect in polycrystalline diamond <br /> ''Science'' '''353''', 916-919 (2016). <br /> https://doi.org/10.1126/science.aag1268 |
| + | |||
| + | * [Solid][SiO2][Attosecond] <br />A. Sommer, E.M. Bothschafter, S.A. Sato, C. Jakubeit, T. Latka, O. Razskazovskaya,H. Fattahi, M. Jobst, W. Schweinberger, V. Shirvanyan, V.S. Yakovlev, R. Kienberger, K. Yabana, N. Karpowicz, M. Schultze, F. Krausz<br /> Attosecond nonlinear polarization and light-matter energy transfer in solids<br /> ''Nature'' '''534''', 86-90 (2016).<br /> https://doi.org/10.1038/nature17650 | ||
| − | * [ | + | *[Molecule] [Para-Dinitrobenzene, Paranitroaniline] [Optical Near Field] <br /> M. Yamaguchi and K. Nobusada, <br /> Large Hyperpolarizabilities of the Second Harmonic Generation Induced by Nonuniform Optical Near Fields <br /> ''J. Phys. Chem.'' ''' C 120''', 23748 (2016) <br /> https://doi.org/10.1021/acs.jpcc.6b08507 |
| − | *[ | + | *[Interface] [Silicene–amine] [Electric Field Bias]<br /> K. Iida and K. Nobusada<br /> Electric field effects on the electronic properties of the silicene-amine interface<br /> ''Phys. Chem. Chem. Phys.'' ''' 18''', 15639 (2016) <br /> https://doi.org/10.1039/c6cp02157c |
| − | *[ | + | *[Cluster] [Au133(SPhtBu)52] [Linear Response]<br />K. Iida, M. Noda and K. Nobusada<br /> Interface Electronic Properties Between a Gold Core and Thiolate Ligands: Effects on an Optical Absorption Spectrum in Au133(SPh-tBu)52<br />''J. Phys. Chem.'' '''C 120''', 2753 (2016)<br />https://doi.org/10.1021/acs.jpcc.5b10846 |
| − | *[ | + | *[HPC] [Performance Evaluation]<br />Y. Hirokawa, T. Boku, S. A. Sato, and K. Yabana<br /> Electron Dynamics Simulation with Time-Dependent Density Functional Theory on Large Scale Symmetric Mode Xeon Phi Cluster<br /> ''The 17th IEEE International Workshop on PDSEC2016'', (2016)<br />https://doi.org/10.1109/IPDPSW.2016.200 |
=== 2015 === | === 2015 === | ||
| − | * [Solid][Diamond][Nonlinear Optics] <br /> T. Otobe, Y. Shinohara, S.A. Sato, K. Yabana<br /> Femtosecond time-resolved dynamical Franz-Keldysh effect<br /> ''Phys. Rev.'' '''B93''', 045124 (2016). <br /> arXiv:1504.01458 <br /> | + | * [Solid][Diamond][Nonlinear Optics] <br /> T. Otobe, Y. Shinohara, S.A. Sato, K. Yabana<br /> Femtosecond time-resolved dynamical Franz-Keldysh effect<br /> ''Phys. Rev.'' '''B93''', 045124 (2016). <br /> arXiv:1504.01458 <br /> https://doi.org/10.1103/PhysRevB.93.045124 |
| − | * [Solid][SiO2][Optical Current] <br /> G. Wachter, S.A. Sato, C. Lemell, X.M. Tong, K. Yabana, J. Burgdoerfer<br /> Controlling ultrafast currents by the non-linear photogalvanic effect<br /> ''New J. Phys. '' '''17''', 123026 (2015). <br /> arXiv:1503.06146 <br /> | + | * [Solid][SiO2][Optical Current] <br /> G. Wachter, S.A. Sato, C. Lemell, X.M. Tong, K. Yabana, J. Burgdoerfer<br /> Controlling ultrafast currents by the non-linear photogalvanic effect<br /> ''New J. Phys. '' '''17''', 123026 (2015). <br /> arXiv:1503.06146 <br /> https://doi.org/10.1088/1367-2630/17/12/123026 |
| − | *[Molecule][Endohedral Fullerene][Attosecond] <br /> G. Wachter, S. Nagele, S.A. Sato, R. Pazourek, M. Wais, C. Lemell, X.-M. Tong, K. Yabana, J. Burgdoerfer<br /> Protocol for observing molecular dipole excitations by attosecond self-streaking<br /> ''Phys. Rev.'' ''' A92''', 061403(R)<br /> arXiv:1505.05857 )<br /> | + | *[Molecule][Endohedral Fullerene][Attosecond] <br /> G. Wachter, S. Nagele, S.A. Sato, R. Pazourek, M. Wais, C. Lemell, X.-M. Tong, K. Yabana, J. Burgdoerfer<br /> Protocol for observing molecular dipole excitations by attosecond self-streaking<br /> ''Phys. Rev.'' ''' A92''', 061403(R)<br /> arXiv:1505.05857 )<br /> https://doi.org/10.1103/PhysRevA.92.061403 |
| − | * [Solid][Silicon, Germanium][Linear Response, Nonlinear Optics] <br /> S.A. Sato, Y. Taniguchi, Y. Shinohara, K. Yabana<br /> Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory<br /> '' J. Chem. Phys. '' '''143''', 224116 (2015)<br /> arXiv:1507.05156 <br /> | + | * [Solid][Silicon, Germanium][Linear Response, Nonlinear Optics] <br /> S.A. Sato, Y. Taniguchi, Y. Shinohara, K. Yabana<br /> Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory<br /> '' J. Chem. Phys. '' '''143''', 224116 (2015)<br /> arXiv:1507.05156 <br /> https://doi.org/10.1063/1.4937379 |
| − | *[Solid][SiO2][Laser Damage] <br /> S.A. Sato, K. Yabana, Y. Shinohara, T. Otobe, K.M. Lee, G.F. Bertsch<br /> Time-dependent density functional theory of high-intensity, short-pulse laser irradiation on insulators<br /> ''Phys. Rev.'' ''' B92''' 205413 (6 pages) (2015).<br /> arXiv: 1412.1445<br /> | + | *[Solid][SiO2][Laser Damage] <br /> S.A. Sato, K. Yabana, Y. Shinohara, T. Otobe, K.M. Lee, G.F. Bertsch<br /> Time-dependent density functional theory of high-intensity, short-pulse laser irradiation on insulators<br /> ''Phys. Rev.'' ''' B92''' 205413 (6 pages) (2015).<br /> arXiv: 1412.1445<br /> https://doi.org/10.1103/PhysRevB.92.205413 |
| − | *[Interface] [Ag Cluster/Dielectric Surface] [Electronic Structure, Linear Response] <br /> K. Iida, M. Noda and K. Nobusada <br /> Control of Optical Response of a Supported Cluster on Different Dielectric Substrates <br /> '' J. Chem. Phys.'' ''' 142''' 214702 (2015) <br /> | + | *[Interface] [Ag Cluster/Dielectric Surface] [Electronic Structure, Linear Response] <br /> K. Iida, M. Noda and K. Nobusada <br /> Control of Optical Response of a Supported Cluster on Different Dielectric Substrates <br /> '' J. Chem. Phys.'' ''' 142''' 214702 (2015) <br /> https://doi.org/10.1063/1.4921840 |
=== 2014 === | === 2014 === | ||
| − | *[Solid][Silicon][Attosecond] <br /> M. Schultze, K. Ramasesha, C.D. Pemmaraju, S.A. Sato, D. Whitmore, A. Gandman, J.S. Prell, L.J. Borja, D. Prendergast, K. Yabana, D.M. Neumark, S.R. Leone<br /> Attosecond band-gap dynamics in silicon<br /> ''Science'' '''346'''(6215), 1348-1352 (2014).<br /> | + | *[Solid][Silicon][Attosecond] <br /> M. Schultze, K. Ramasesha, C.D. Pemmaraju, S.A. Sato, D. Whitmore, A. Gandman, J.S. Prell, L.J. Borja, D. Prendergast, K. Yabana, D.M. Neumark, S.R. Leone<br /> Attosecond band-gap dynamics in silicon<br /> ''Science'' '''346'''(6215), 1348-1352 (2014).<br /> https://doi.org/10.1126/science.1260311 |
| − | *[Solid][Silicon][Nonlinear Optics] <br />S.A. Sato, Y. Shinohara, T. Otobe, K. Yabana<br /> Dielectric response of laser-excited silicon at finite electron temperature<br /> ''Phys. Rev.'' '''B.90'''(17), 174303 (8 pages) (2014). <br /> | + | *[Solid][Silicon][Nonlinear Optics] <br />S.A. Sato, Y. Shinohara, T. Otobe, K. Yabana<br /> Dielectric response of laser-excited silicon at finite electron temperature<br /> ''Phys. Rev.'' '''B.90'''(17), 174303 (8 pages) (2014). <br /> https://doi.org/10.1103/PhysRevB.90.174303 |
| − | *[Algorithm] <br />S.A. Sato, K. Yabana <br /> Maxwell+TDDFT multi-scale simulation for laser-matter interactions<br /> ''J. Adv. Simulat. Sci. Eng.'' ''' 1(1)''', 98-110 (2014). <br /> | + | *[Algorithm] <br />S.A. Sato, K. Yabana <br /> Maxwell+TDDFT multi-scale simulation for laser-matter interactions<br /> ''J. Adv. Simulat. Sci. Eng.'' ''' 1(1)''', 98-110 (2014). <br /> https://doi.org/10.15748/jasse.1.98 |
| − | *[Solid][SiO2][Optical Current] <br />G. Wachter, C. Lemell, J. Burgdoerfer, S.A. Sato, X.-M. Tong, K. Yabana <br />Ab Initio Simulation of Electrical Currents Induced by Ultrafast Laser Excitation of Dielectric Materials <br /> ''Phys. Rev. Lett.'' ''' 113(8)''', 087401 (5 pages) (2014). <br />arXiv:1401.4357<br /> | + | *[Solid][SiO2][Optical Current] <br />G. Wachter, C. Lemell, J. Burgdoerfer, S.A. Sato, X.-M. Tong, K. Yabana <br />Ab Initio Simulation of Electrical Currents Induced by Ultrafast Laser Excitation of Dielectric Materials <br /> ''Phys. Rev. Lett.'' ''' 113(8)''', 087401 (5 pages) (2014). <br />arXiv:1401.4357<br /> https://doi.org/10.1103/PhysRevLett.113.087401 |
| − | *[Solid][SiO2][Nonlinear Optics] <br />S.A. Sato, K. Yabana <br />Efficient basis expansion for describing linear and nonlinear electron dynamics in crystalline solids <br />''Phys. Rev. B'' ''' 89(22)''', 224305 (11 pages) (2014). <br /> | + | *[Solid][SiO2][Nonlinear Optics] <br />S.A. Sato, K. Yabana <br />Efficient basis expansion for describing linear and nonlinear electron dynamics in crystalline solids <br />''Phys. Rev. B'' ''' 89(22)''', 224305 (11 pages) (2014). <br /> https://doi.org/10.1103/PhysRevB.89.224305 |
| − | *[Cluster] [Aun (n = 54, 146, 308, 560, 922, 1414)] [Plasmon]<br /> K. Iida, M. Noda, K. Ishimura and K. Nobusada <br />First-Principles Computational Visualization of Localized Surface Plasmon Resonance in Gold Nanoclusters <br /> ''J. Phys. Chem.'' ''' A 118,''' 11317 (2014) <br /> | + | *[Cluster] [Aun (n = 54, 146, 308, 560, 922, 1414)] [Plasmon]<br /> K. Iida, M. Noda, K. Ishimura and K. Nobusada <br />First-Principles Computational Visualization of Localized Surface Plasmon Resonance in Gold Nanoclusters <br /> ''J. Phys. Chem.'' ''' A 118,''' 11317 (2014) <br /> https://doi.org/10.1021/jp5088042 |
| − | *[Interface] [4-mercaptopyridine/Ag Electrode] [Raman] <br /> K. Iida, M. Noda and K. Nobusada <br /> Theoretical Approach for Optical Response in Electrochemical Systems: Application to Electrode Potential Dependence of Surface-Enhanced-Raman Scattering <br /> ''J. Chem. Phys.'' '''141,''' 124124 (2014) <br /> | + | *[Interface] [4-mercaptopyridine/Ag Electrode] [Raman] <br /> K. Iida, M. Noda and K. Nobusada <br /> Theoretical Approach for Optical Response in Electrochemical Systems: Application to Electrode Potential Dependence of Surface-Enhanced-Raman Scattering <br /> ''J. Chem. Phys.'' '''141,''' 124124 (2014) <br /> https://doi.org/10.1063/1.4896537 |
| − | *[Algorithm] [Nanostructure] [C60 Array] <br /> M. Noda, K. Ishimura, K. Nobusada, K. Yabana and T. Boku <br /> Massively-Parallel Electron Dynamics Calculations in Real-time and Real-Space: Toward Applications to Nanostructures of more than Ten-Nanometers in Size <br /> ''J. Comp. Phys.'' '''265,''' 145 (2014) <br /> | + | *[Algorithm] [Nanostructure] [C60 Array] <br /> M. Noda, K. Ishimura, K. Nobusada, K. Yabana and T. Boku <br /> Massively-Parallel Electron Dynamics Calculations in Real-time and Real-Space: Toward Applications to Nanostructures of more than Ten-Nanometers in Size <br /> ''J. Comp. Phys.'' '''265,''' 145 (2014) <br /> https://doi.org/10.1016/j.jcp.2014.02.006 |
=== 2013 === | === 2013 === | ||
| − | *[Solid][Silicon][Nonlinear Optics]<br />S.A. Sato, K. Yabana, Y. Shinohara, T. Otobe, G.F. Bertsch <br /> Numerical pump-probe experiments of laser-excited silicon in nonequilibrium phase<br /> ''Phys. Rev. B'' ''' 89(6)''', 064304 (8 pages) (2014).<br />arXiv:1303.3249<br /> | + | *[Solid][Silicon][Nonlinear Optics]<br />S.A. Sato, K. Yabana, Y. Shinohara, T. Otobe, G.F. Bertsch <br /> Numerical pump-probe experiments of laser-excited silicon in nonequilibrium phase<br /> ''Phys. Rev. B'' ''' 89(6)''', 064304 (8 pages) (2014).<br />arXiv:1303.3249<br /> https://doi.org/10.1103/PhysRevB.89.064304 |
| − | *[Solid][SiO2][Laser Damage] <br /> K.-M. Lee, C.M. Kim, S.A. Sato, T. Otobe, Y. Shinohara, K. Yabana, T.M. Jeong <br /> First-principles simulation of the optical response of bulk and thin-film α-quartz irradiated with an ultrashort intense laser pulse <br /> ''J. Appl. Phys.'' ''' 115(5)''', 053519 (8 pages) (2014). <br /> | + | *[Solid][SiO2][Laser Damage] <br /> K.-M. Lee, C.M. Kim, S.A. Sato, T. Otobe, Y. Shinohara, K. Yabana, T.M. Jeong <br /> First-principles simulation of the optical response of bulk and thin-film α-quartz irradiated with an ultrashort intense laser pulse <br /> ''J. Appl. Phys.'' ''' 115(5)''', 053519 (8 pages) (2014). <br /> https://doi.org/10.1063/1.4864662 |
=== 2012 === | === 2012 === | ||
| − | *[Solid][Sb][Coherent Phonon] <br /> Y. Shinohara, S.A. Sato, K. Yabana, J.-I. Iwata, T. Otobe, G.F. Bertsch <br /> Nonadiabatic generation of coherent phonons <br /> ''J. Chem. Phys.'' '''137(22)''', 22A527 (8 pages) (2012). <br /> | + | *[Solid][Sb][Coherent Phonon] <br /> Y. Shinohara, S.A. Sato, K. Yabana, J.-I. Iwata, T. Otobe, G.F. Bertsch <br /> Nonadiabatic generation of coherent phonons <br /> ''J. Chem. Phys.'' '''137(22)''', 22A527 (8 pages) (2012). <br /> https://doi.org/10.1063/1.4739844 |
| − | *[Molecule] [Pyrazine/Na4] [Raman] <br /> M. Noda, T. Yasuike, K. Nobusada and M. Hayashi <br /> Enhanced Raman spectrum of pyrazine with the aid of resonant electron dynamics in a nearby cluster <br /> '' Chem. Phys. Lett. '' '''550,''' 52 (2012) <br /> | + | *[Molecule] [Pyrazine/Na4] [Raman] <br /> M. Noda, T. Yasuike, K. Nobusada and M. Hayashi <br /> Enhanced Raman spectrum of pyrazine with the aid of resonant electron dynamics in a nearby cluster <br /> '' Chem. Phys. Lett. '' '''550,''' 52 (2012) <br /> https://doi.org/10.1016/j.cplett.2012.08.059 |
=== 2011 === | === 2011 === | ||
| − | *[Solid][Silicon][Nonlinear Optics] <br /> K. Yabana, T. Sugiyama, Y. Shinohara, T. Otobe, G.F. Bertsch <br /> Time-dependent density functional theory for strong electromagnetic fields in crystalline solids <br /> ''Phys. Rev.'' '''B85(4)''', 045134 (11 pages) (2012).<br /> | + | *[Solid][Silicon][Nonlinear Optics] <br /> K. Yabana, T. Sugiyama, Y. Shinohara, T. Otobe, G.F. Bertsch <br /> Time-dependent density functional theory for strong electromagnetic fields in crystalline solids <br /> ''Phys. Rev.'' '''B85(4)''', 045134 (11 pages) (2012).<br /> https://doi.org/10.1103/PhysRevB.85.045134 |
| + | |||
| + | *[Molecule][Inorganic][MCD] <br /> K.-M. Lee, K. Yabana, G.F. Bertsch <br /> Magnetic circular dichroism in real-time time-dependent density functional theory <br /> '' J. Chem. Phys. '' '''134(14),''' 144106 (9 pages) (2011). <br /> https://doi.org/10.1063/1.3575587 | ||
| + | |||
| + | *[Surface] [Cs/Cu(111)] [Linear Response] <br /> T. Yasuike and K. Nobusada <br /> Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system <br /> ''Phys. Rev.'' '''B 84, ''' 245408 (2011) <br /> https://doi.org/10.1103/PhysRevB.84.245408 | ||
| + | |||
| + | === 2010 === | ||
| + | |||
| + | *[Molecule] [C60] [Optical Near Field] <br /> T. Iwasa and K. Nobusada <br /> Near-field-induced optical force on a metal particle and C60: Real-time and real-space electron dynamics simulation <br /> '' Phys. Rev.'' '''A 82''', 043411 (2010) <br /> https://doi.org/10.1103/PhysRevA.82.043411 | ||
| + | |||
| + | === 2009 === | ||
| + | |||
| + | *[Molecule] [NC6N] [Optical Near Field] <br / > T. Iwasa and K. Nobusada <br / >Nonuniform light-matter interaction theory for near-field-induced electron dynamics <br / > '' Phys. Rev''. ''' A 80''' 043409 (2009) <br / > https://doi.org/10.1103/PhysRevA.80.043409 | ||
| + | |||
| + | |||
| + | *[Molecule] [C60] [Linear Response] <br / > Y. Kawashita, K. Yabana, M. Noda, K. Nobusada and T. Nakatsukasa <br / > Oscillator Strength Distribution of C60 in the Time-Dependent Density Functional Theory <br / > ''J. Mol. Struct.: Theochem'' '''914,''' 130 (2009) <br / > https://doi.org/10.1016/j.theochem.2009.04.022 | ||
| + | |||
| + | === 2007=== | ||
| + | |||
| + | *[Molecule] [Na10, Benzene] [Photocurrent] <br / > K. Nobusada and K. Yabana <br / > Photoinduced electric currents in ring-shaped molecules by circularly polarized laser pulses <br / > ''Phys. Rev.'' '''A 75,''' 032518 (2007) <br / > https://doi.org/10.1103/PhysRevA.75.032518 | ||
| + | |||
| + | === 2005=== | ||
| − | *[ | + | *[Cluster] [Ag2] [Nonlinear Optics] <br / > K. Shiratori, K. Nobusada and K. Yabana <br / > Multiple ionization of a silver diatomic molecule in an intense laser field <br / > ''Chem. Phys. Lett.'' '''404,''' 365 (2005) <br / > https://doi.org/10.1016/j.cplett.2005.01.124 |
| + | === 2004=== | ||
| − | *[ | + | *[Cluster] [Ag2, Ag8] [Nonlinear Optics] <br / > K. Nobusada and K. Yabana, <br / > High-order harmonic generation from silver clusters: Laser-frequency dependence and the screening effect of d electrons <br / > ''Phys. Rev. '' '''A 70''', 043411 (2004) <br / > https://doi.org/10.1103/PhysRevA.70.043411 |
Latest revision as of 04:03, 8 April 2018
Published papers that use SALMON will be useful to know what SALMON can do. We list papers that use SALMON and its former programs including GCEED developed in Institute of Molecular Science and ARTED developed in University of Tsukuba. If you publish a paper using SALMON and the paper does not appear here, please let us know of it.
Contents
2018
- [Solid] [Linear Response, Nonlinear Optics]
C. D. Pemmaraju, F. D. Vila, J. J. Kas, S. A. Sato, J. Rehr, K. Yabana, and David Prendergast
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
Comp. Phys. Comm. 226, 30 (2018)
https://doi.org/10.1016/j.cpc.2018.01.013
- [HPC] [Performance Evaluation]
Y. Hirokawa, T. Boku, S. A. Sato, and K. Yabana
Performance Evaluation of Large Scale Electron Dynamics Simulation under Many-core Cluster based on Knights Landing
The 1st International Conference on HPCAsia2018 (2018)
https://doi.org/10.1145/3149457.3149465
2017
- [Nanostructure] [Acetylene/IRMOF-10] [Optical near field]
M. Noda, M. Yamaguchi and K. Nobusada,
Second Harmonic Excitation of Acetylene by the Optical Near Field Generated in a Porous Material
J. Phys. Chem. C 121, 11687 (2017)
https://doi.org/10.1021/acs.jpcc.7b02744
- [Interface] [SiO2–graphene–boron nitride] [Bias Voltage]
K. Iida, M. Noda and K. Nobusada,
Development of Theoretical Approach for Describing Electronic Properties of Hetero-Interface Systems under Applied Bias Voltage
J. Chem. Phys. 146, 084706 (2017)
https://doi.org/10.1063/1.4976970
2016
- [Solid][Diamond][Attosecond]
M. Lucchini, S.A. Sato, A. Ludwig, J. Herrmann, M. Volkov, L. Kasmi, Y. Shinohara, K. Yabana, L. Gallmann, U. Keller
Attosecond dynamical Franz-Keldysh effect in polycrystalline diamond
Science 353, 916-919 (2016).
https://doi.org/10.1126/science.aag1268
- [Solid][SiO2][Attosecond]
A. Sommer, E.M. Bothschafter, S.A. Sato, C. Jakubeit, T. Latka, O. Razskazovskaya,H. Fattahi, M. Jobst, W. Schweinberger, V. Shirvanyan, V.S. Yakovlev, R. Kienberger, K. Yabana, N. Karpowicz, M. Schultze, F. Krausz
Attosecond nonlinear polarization and light-matter energy transfer in solids
Nature 534, 86-90 (2016).
https://doi.org/10.1038/nature17650
- [Molecule] [Para-Dinitrobenzene, Paranitroaniline] [Optical Near Field]
M. Yamaguchi and K. Nobusada,
Large Hyperpolarizabilities of the Second Harmonic Generation Induced by Nonuniform Optical Near Fields
J. Phys. Chem. C 120, 23748 (2016)
https://doi.org/10.1021/acs.jpcc.6b08507
- [Interface] [Silicene–amine] [Electric Field Bias]
K. Iida and K. Nobusada
Electric field effects on the electronic properties of the silicene-amine interface
Phys. Chem. Chem. Phys. 18, 15639 (2016)
https://doi.org/10.1039/c6cp02157c
- [Cluster] [Au133(SPhtBu)52] [Linear Response]
K. Iida, M. Noda and K. Nobusada
Interface Electronic Properties Between a Gold Core and Thiolate Ligands: Effects on an Optical Absorption Spectrum in Au133(SPh-tBu)52
J. Phys. Chem. C 120, 2753 (2016)
https://doi.org/10.1021/acs.jpcc.5b10846
- [HPC] [Performance Evaluation]
Y. Hirokawa, T. Boku, S. A. Sato, and K. Yabana
Electron Dynamics Simulation with Time-Dependent Density Functional Theory on Large Scale Symmetric Mode Xeon Phi Cluster
The 17th IEEE International Workshop on PDSEC2016, (2016)
https://doi.org/10.1109/IPDPSW.2016.200
2015
- [Solid][Diamond][Nonlinear Optics]
T. Otobe, Y. Shinohara, S.A. Sato, K. Yabana
Femtosecond time-resolved dynamical Franz-Keldysh effect
Phys. Rev. B93, 045124 (2016).
arXiv:1504.01458
https://doi.org/10.1103/PhysRevB.93.045124
- [Solid][SiO2][Optical Current]
G. Wachter, S.A. Sato, C. Lemell, X.M. Tong, K. Yabana, J. Burgdoerfer
Controlling ultrafast currents by the non-linear photogalvanic effect
New J. Phys. 17, 123026 (2015).
arXiv:1503.06146
https://doi.org/10.1088/1367-2630/17/12/123026
- [Molecule][Endohedral Fullerene][Attosecond]
G. Wachter, S. Nagele, S.A. Sato, R. Pazourek, M. Wais, C. Lemell, X.-M. Tong, K. Yabana, J. Burgdoerfer
Protocol for observing molecular dipole excitations by attosecond self-streaking
Phys. Rev. A92, 061403(R)
arXiv:1505.05857 )
https://doi.org/10.1103/PhysRevA.92.061403
- [Solid][Silicon, Germanium][Linear Response, Nonlinear Optics]
S.A. Sato, Y. Taniguchi, Y. Shinohara, K. Yabana
Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory
J. Chem. Phys. 143, 224116 (2015)
arXiv:1507.05156
https://doi.org/10.1063/1.4937379
- [Solid][SiO2][Laser Damage]
S.A. Sato, K. Yabana, Y. Shinohara, T. Otobe, K.M. Lee, G.F. Bertsch
Time-dependent density functional theory of high-intensity, short-pulse laser irradiation on insulators
Phys. Rev. B92 205413 (6 pages) (2015).
arXiv: 1412.1445
https://doi.org/10.1103/PhysRevB.92.205413
- [Interface] [Ag Cluster/Dielectric Surface] [Electronic Structure, Linear Response]
K. Iida, M. Noda and K. Nobusada
Control of Optical Response of a Supported Cluster on Different Dielectric Substrates
J. Chem. Phys. 142 214702 (2015)
https://doi.org/10.1063/1.4921840
2014
- [Solid][Silicon][Attosecond]
M. Schultze, K. Ramasesha, C.D. Pemmaraju, S.A. Sato, D. Whitmore, A. Gandman, J.S. Prell, L.J. Borja, D. Prendergast, K. Yabana, D.M. Neumark, S.R. Leone
Attosecond band-gap dynamics in silicon
Science 346(6215), 1348-1352 (2014).
https://doi.org/10.1126/science.1260311
- [Solid][Silicon][Nonlinear Optics]
S.A. Sato, Y. Shinohara, T. Otobe, K. Yabana
Dielectric response of laser-excited silicon at finite electron temperature
Phys. Rev. B.90(17), 174303 (8 pages) (2014).
https://doi.org/10.1103/PhysRevB.90.174303
- [Algorithm]
S.A. Sato, K. Yabana
Maxwell+TDDFT multi-scale simulation for laser-matter interactions
J. Adv. Simulat. Sci. Eng. 1(1), 98-110 (2014).
https://doi.org/10.15748/jasse.1.98
- [Solid][SiO2][Optical Current]
G. Wachter, C. Lemell, J. Burgdoerfer, S.A. Sato, X.-M. Tong, K. Yabana
Ab Initio Simulation of Electrical Currents Induced by Ultrafast Laser Excitation of Dielectric Materials
Phys. Rev. Lett. 113(8), 087401 (5 pages) (2014).
arXiv:1401.4357
https://doi.org/10.1103/PhysRevLett.113.087401
- [Solid][SiO2][Nonlinear Optics]
S.A. Sato, K. Yabana
Efficient basis expansion for describing linear and nonlinear electron dynamics in crystalline solids
Phys. Rev. B 89(22), 224305 (11 pages) (2014).
https://doi.org/10.1103/PhysRevB.89.224305
- [Cluster] [Aun (n = 54, 146, 308, 560, 922, 1414)] [Plasmon]
K. Iida, M. Noda, K. Ishimura and K. Nobusada
First-Principles Computational Visualization of Localized Surface Plasmon Resonance in Gold Nanoclusters
J. Phys. Chem. A 118, 11317 (2014)
https://doi.org/10.1021/jp5088042
- [Interface] [4-mercaptopyridine/Ag Electrode] [Raman]
K. Iida, M. Noda and K. Nobusada
Theoretical Approach for Optical Response in Electrochemical Systems: Application to Electrode Potential Dependence of Surface-Enhanced-Raman Scattering
J. Chem. Phys. 141, 124124 (2014)
https://doi.org/10.1063/1.4896537
- [Algorithm] [Nanostructure] [C60 Array]
M. Noda, K. Ishimura, K. Nobusada, K. Yabana and T. Boku
Massively-Parallel Electron Dynamics Calculations in Real-time and Real-Space: Toward Applications to Nanostructures of more than Ten-Nanometers in Size
J. Comp. Phys. 265, 145 (2014)
https://doi.org/10.1016/j.jcp.2014.02.006
2013
- [Solid][Silicon][Nonlinear Optics]
S.A. Sato, K. Yabana, Y. Shinohara, T. Otobe, G.F. Bertsch
Numerical pump-probe experiments of laser-excited silicon in nonequilibrium phase
Phys. Rev. B 89(6), 064304 (8 pages) (2014).
arXiv:1303.3249
https://doi.org/10.1103/PhysRevB.89.064304
- [Solid][SiO2][Laser Damage]
K.-M. Lee, C.M. Kim, S.A. Sato, T. Otobe, Y. Shinohara, K. Yabana, T.M. Jeong
First-principles simulation of the optical response of bulk and thin-film α-quartz irradiated with an ultrashort intense laser pulse
J. Appl. Phys. 115(5), 053519 (8 pages) (2014).
https://doi.org/10.1063/1.4864662
2012
- [Solid][Sb][Coherent Phonon]
Y. Shinohara, S.A. Sato, K. Yabana, J.-I. Iwata, T. Otobe, G.F. Bertsch
Nonadiabatic generation of coherent phonons
J. Chem. Phys. 137(22), 22A527 (8 pages) (2012).
https://doi.org/10.1063/1.4739844
- [Molecule] [Pyrazine/Na4] [Raman]
M. Noda, T. Yasuike, K. Nobusada and M. Hayashi
Enhanced Raman spectrum of pyrazine with the aid of resonant electron dynamics in a nearby cluster
Chem. Phys. Lett. 550, 52 (2012)
https://doi.org/10.1016/j.cplett.2012.08.059
2011
- [Solid][Silicon][Nonlinear Optics]
K. Yabana, T. Sugiyama, Y. Shinohara, T. Otobe, G.F. Bertsch
Time-dependent density functional theory for strong electromagnetic fields in crystalline solids
Phys. Rev. B85(4), 045134 (11 pages) (2012).
https://doi.org/10.1103/PhysRevB.85.045134
- [Molecule][Inorganic][MCD]
K.-M. Lee, K. Yabana, G.F. Bertsch
Magnetic circular dichroism in real-time time-dependent density functional theory
J. Chem. Phys. 134(14), 144106 (9 pages) (2011).
https://doi.org/10.1063/1.3575587
- [Surface] [Cs/Cu(111)] [Linear Response]
T. Yasuike and K. Nobusada
Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system
Phys. Rev. B 84, 245408 (2011)
https://doi.org/10.1103/PhysRevB.84.245408
2010
- [Molecule] [C60] [Optical Near Field]
T. Iwasa and K. Nobusada
Near-field-induced optical force on a metal particle and C60: Real-time and real-space electron dynamics simulation
Phys. Rev. A 82, 043411 (2010)
https://doi.org/10.1103/PhysRevA.82.043411
2009
- [Molecule] [NC6N] [Optical Near Field]
T. Iwasa and K. Nobusada
Nonuniform light-matter interaction theory for near-field-induced electron dynamics
Phys. Rev. A 80 043409 (2009)
https://doi.org/10.1103/PhysRevA.80.043409
- [Molecule] [C60] [Linear Response]
Y. Kawashita, K. Yabana, M. Noda, K. Nobusada and T. Nakatsukasa
Oscillator Strength Distribution of C60 in the Time-Dependent Density Functional Theory
J. Mol. Struct.: Theochem 914, 130 (2009)
https://doi.org/10.1016/j.theochem.2009.04.022
2007
- [Molecule] [Na10, Benzene] [Photocurrent]
K. Nobusada and K. Yabana
Photoinduced electric currents in ring-shaped molecules by circularly polarized laser pulses
Phys. Rev. A 75, 032518 (2007)
https://doi.org/10.1103/PhysRevA.75.032518
2005
- [Cluster] [Ag2] [Nonlinear Optics]
K. Shiratori, K. Nobusada and K. Yabana
Multiple ionization of a silver diatomic molecule in an intense laser field
Chem. Phys. Lett. 404, 365 (2005)
https://doi.org/10.1016/j.cplett.2005.01.124
2004
- [Cluster] [Ag2, Ag8] [Nonlinear Optics]
K. Nobusada and K. Yabana,
High-order harmonic generation from silver clusters: Laser-frequency dependence and the screening effect of d electrons
Phys. Rev. A 70, 043411 (2004)
https://doi.org/10.1103/PhysRevA.70.043411
