SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience)

SALMONを用いた出版物

SALMONを用いた出版論文は、SALMONで何ができるのかを知るのに有効です。 以下に、SALMON及び分子科学研究所で開発されてきたGCEED、筑波大学で開発されてきたARTEDを含むSALMONの前身となるプログラムを用いて出版された論文をリストします。 もしSALMONを用いた論文で下記に挙げられていないものがあれば、お知らせ下さい。

Contents

1. 2020
2. 2019
3. 2018
4. 2017
5. 2016
6. 2015
7. 2014
8. 2013
9. 2012
10. 2011
11. 2010
12. 2009
13. 2007
14. 2005
15. 2004

2020

• [Nonlinear optics][Nanostructure][Silver-TiO2]
  K. Iida, M. Noda
  Electron transfer governed by light-matter interaction at meta-semiconductor interface 
  npj Computational Materials 6, 5 (2020).
  doi.org/10.1038/s41524-019-0269-x
• [Attosecond][Solid][SiC]
  S. Yamada, K. Yabana
  Symmetry properties of attosecond transient absorption spectroscopy in crystalline dielectrics
  Phys. Rev. B 101, 165128, 2020
  DOI:org/10.1103/PhysRevB.101.165128
• [Attosecond][Solid][Diamond]
  M. Lucchini, S.A. Sato, F. Schlaepfer, K. Yabana, L. Gallmann, A. Rubio, U. Keller
  Attosecond timing of the dynamical Franz-Keldysh effect
  J.Phys.:Photonics 2, Number 2, 2020
  doi.org/10.1088/2515-7647/ab70cb
• [Multiscale][Polarization model]
  A. Yamada
  Multiscale Coupled Maxwell’s Equations and Polarizable Molecular Dynamics Simulation Based on Charge Response Kernel Model
  J. Chem. Phys., 152, 094110　(2020).
  DOI: 10.1063/1.5143742
• [Multiscale][Ehrenfest MD][Coherent Phonon][Diamond]
  A. Yamada and K. Yabana
  Modulation of probe signal in coherent phonon detection revisited: Analytical and first-principles computational analyses
  arXiv:2004.09069 (2020).
• [Large-scale][SiO2][Thin film]
  Y. Hirokawa, A. Yamada, S. Yamada, M. Noda, M. Uemoto, T. Boku, and K. Yabana
  Ab-Initio Simulation of Light-Matter Interaction at the Atomic Scale in Fugaku
  SC20, submitted.

2019

• [Solid][Nonlinear optics]
  M. Uemoto, Y. Kuwabara, S.A. Sato, and K. Yabana
  Nonlinear polarization evolution using time-dependent density functional theory
  J. Chem. Phys., 150, 094101 (2019).
  https://aip.scitation.org/doi/10.1063/1.5068711
• [Molecule, solid][C2H2, Si][Code paper]
  M. Noda, S.A. Sato, Y. Hirokawa, M. Uemoto, T. Takeuchi, S. Yamada, A. Yamada, Y Shinohara, M. Yamaguchi, K. Iida, I. Floss, T. Otobe, K.-M. Lee, K. Ishimura, T. Boku, G.F. Bertsch, K. Nobusada, K. Yabana
  SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience
  Computer Physics Communications. Volume235, 356 (2019).
  https://doi.org/10.1016/j.cpc.2018.09.018
• [Solid][SiO2, Si][Nonlinear excitation]
  A. Yamada, K. Yabana
  Energy transfer from intense laser pulse to dielectrics in time-dependent density functional theory
  Europ. Phys. J. D. 73_87 (2019). 
  doi.org/10.1140/epjd/e2019-90334-7
• [Multiscale][Ehrenfest MD][Diamond][Coherent Phonon]
  A. Yamada and K. Yabana
  Multiscale time-dependent density functional theory for a unified description of ultrafast dynamics: Pulsed light, electron, and lattice motions in crystalline solids
  Phys. Rev. B 99, 245103 (2019).
  DOI:10.1103/PhysRevB.99.245103
• [Metasurface][Jellium model] 
  T. Takeuchi, M. Noda, and K. Yabana
  Operation of quantum plasmonic metasurfaces using Electron Transport through Subnanometer Gaps
  ACS Photonics 6, 2517 (2019).
  DOI:10.1021/acsphotonics.9b00889
• [Solid][Diamond][Decoherence] 
  Isabella Floss, Christoph Lemell, Kazuhiro Yabana and Joachim Burgdörfer
  Incorporating decoherence into solid-state time-dependent density functional theory
  Phys. Rev. B 99, 224301 (2019). 
  DOI: 10.1103/PhysRevB.99.224301
• [Near field][Silicon][Thin film] 
  M. Noda, K. Iida, M. Yamaguchi, T. Yatsui, K. Nobusada
  Direct wave vector excitation in an indirect band gap semiconductor of silicon with an optical near-field
  Phys. Rev. Applied 11, 044053 (2019).
  DOI:10.1103/PhysRevApplied.11.044053
• [Solid][SiO2][Nonlinear excitation]
  T. Otobe, Y. Shinohara, S.A. Sato, K. Yabana
  Theory for Electron Excitation in Dielectrics under an Intense Linear and Circularly Polarized Laser Fields
  J. Phys. Soc. Jpn. 88, 024706 (2019).
  https://doi.org/10.7566/JPSJ.88.024706
• [Solid][Si thin film][Maxwell-TDDFT single-scale]
  S. Yamada, M. Noda, K. Nobusada and K. Yabana
  Time-dependent density functional theory for interaction of ultrashort light pulse with thin materials
  Phys. Rev. B 98, 245147 (2018).
  https://doi.org/10.1103/PhysRevB.98.245147

2018

• [Solid][GaAs][Attosecond]
  F. Schlaepfer, M. Lucchini, S.A. Sato, M. Volkov,
  L. Kasmi, N. Hartmann, A. Rubio, L. Gallmann, and U. Keller
  Attosecond optical-field-enhanced carrier injection into the GaAs conduction band
  Nature Physics 14, 560  (2018)
  https://doi.org/10.1038/s41567-018-0069-0
• [Solid][SiO2][Photocarrier generation]
  S.A. Sato, M. Lucchini, M. Volkov, F. Schlaepfer, L. Gallmann, U. Keller, A. Rubio
  Role of intra-band transitions in photo-carrier generation
  Phys. Rev. B 98, 035202 (2018)
  https://doi.org/10.1038/s41567-018-0069-0
• [Solid] [Linear Response, Nonlinear Optics]
  C.D. Pemmaraju, F.D. Vila, J.J. Kas, S.A. Sato, J. Rehr, K. Yabana and D. 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 HPC Asia2018 (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
• I. Floss, C. Lemell, G. Wachter, V. Smejkal, S.A. Sato, X.M. Tong, K. Yabana, and J. Burgdörfer
  Ab initio multiscale simulation of high-order harmonic generation in solids
  Phys. Rev. A 97, 011401(R):1-5 (2018)
  DOI: 10.1103/PhysRevA.97.011401
• T. Yatsui, H. Saito, K. Nishioka, B. Leuschel, O. Soppera, K. Nobusada
  Effects of a power and photon energy of incident light on near-field etching properties
  Appl. Phys. A 123:751(2017)
  doi.org/10.1007/s00339-017-1361-z
• K. Iida, K. Nobusada
  Atomically modified thin interface in metal-dielectric hetero-integrated systems: control of electronic properties
  JOURNAL OF PHYSICS-CONDENSED MATTER 29,145503 (2017)
  http://iopscience.iop.org/article/10.1088/1361-648X/aa5e81

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

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