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Volumn 402, Issue , 2012, Pages 29-40

Wavelet-based linear-response time-dependent density-functional theory

Author keywords

Absorption spectra; Flugis; LR TD DFT; Wavelets

Indexed keywords


EID: 84861851891     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2012.03.024     Document Type: Article
Times cited : (19)

References (98)
  • 1
    • 0033248424 scopus 로고    scopus 로고
    • Multiresolution analysis of electronic structure: Semicardinal and wavelet bases
    • T.A. Arias Multiresolution analysis of electronic structure: semicardinal and wavelet bases Rev. Mod. Phys. 71 1999 267
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 267
    • Arias, T.A.1
  • 3
    • 84861906824 scopus 로고    scopus 로고
    • .
  • 4
    • 84861901086 scopus 로고    scopus 로고
    • deMon2k@Grenoble, the Grenoble development version of deMon2k, Andreas M. Köster, Patrizia Calaminici, Mark E.Casida, Roberto Flores-Morino, Gerald Geudtner, Annick Goursot, Thomas Heine, Andrei Ipatov, Florian Janetzko, Sergei Patchkovskii, J. Ulisis Reveles, Dennis R. Salahub, Alberto Vela, The International deMon Developers Community (Cinvestav-IPN, Mexico, 2006) plus some additional features by Mark E. Casida, Loïc Joubert Doriol, Andrei Ipatov, Miquel Huix-Rotllant, and Bhaarathi Natarajan, Grenoble, France, 2011
    • deMon2k@Grenoble, the Grenoble development version of deMon2k, Andreas M. Köster, Patrizia Calaminici, Mark E.Casida, Roberto Flores-Morino, Gerald Geudtner, Annick Goursot, Thomas Heine, Andrei Ipatov, Florian Janetzko, Sergei Patchkovskii, J. Ulisis Reveles, Dennis R. Salahub, Alberto Vela, The International deMon Developers Community (Cinvestav-IPN, Mexico, 2006) plus some additional features by Mark E. Casida, Loïc Joubert Doriol, Andrei Ipatov, Miquel Huix-Rotllant, and Bhaarathi Natarajan, Grenoble, France, 2011.
  • 5
    • 79959890092 scopus 로고    scopus 로고
    • Combinatorial discovery of fluorescent pharmacophores by multicomponent reactions in droplet arrays
    • O.N. Burchak, L. Mugherli, M. Ostuni, J.J. Lacapere, and M.Y. Balakirev Combinatorial discovery of fluorescent pharmacophores by multicomponent reactions in droplet arrays J. Am. Chem. Soc. 133 2011 10058
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 10058
    • Burchak, O.N.1    Mugherli, L.2    Ostuni, M.3    Lacapere, J.J.4    Balakirev, M.Y.5
  • 6
    • 84861919285 scopus 로고    scopus 로고
    • Note that DFT is usually considered as ab initio in solid-state theory, while chemical physicists often make a distinction between ab initio and DFT
    • Note that DFT is usually considered as ab initio in solid-state theory, while chemical physicists often make a distinction between ab initio and DFT.
  • 7
    • 3843133047 scopus 로고
    • Finite-difference-pseudopotential method: Electronic structure calculations without a basis
    • J.R. Chelikowsky, N. Troullier, and Y. Saad Finite-difference- pseudopotential method: electronic structure calculations without a basis Phys. Rev. Lett. 72 1994 1240
    • (1994) Phys. Rev. Lett. , vol.72 , pp. 1240
    • Chelikowsky, J.R.1    Troullier, N.2    Saad, Y.3
  • 8
    • 33646134373 scopus 로고    scopus 로고
    • Parsec - The pseudopotential algorithm for real-space electronic structure calculations: Recent advances and novel applications to nano-structures
    • L. Kronik Parsec - the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures Phys. Status Solidi B 243 2006 1063
    • (2006) Phys. Status Solidi B , vol.243 , pp. 1063
    • Kronik, L.1
  • 9
    • 33747601440 scopus 로고    scopus 로고
    • Octopus: A tool for the application of time-dependent density functional theory
    • A. Castro Octopus: a tool for the application of time-dependent density functional theory Phys. Status Solidi 243 2006 2465
    • (2006) Phys. Status Solidi , vol.243 , pp. 2465
    • Castro, A.1
  • 11
    • 84968515967 scopus 로고
    • An improved eigenvalue corrector formula for solving the Schrödinger equation for central fields
    • J.W. Cooley An improved eigenvalue corrector formula for solving the Schrödinger equation for central fields Math. Comput. 15 363 1961
    • (1961) Math. Comput. , vol.15 , Issue.363
    • Cooley, J.W.1
  • 12
    • 0000061163 scopus 로고
    • Testing of diatomic potential-energy functions by numerical methods
    • J.K. Cashion Testing of diatomic potential-energy functions by numerical methods J. Chem. Phys. 39 1963 1872
    • (1963) J. Chem. Phys. , vol.39 , pp. 1872
    • Cashion, J.K.1
  • 13
    • 36849140520 scopus 로고
    • o+g resonance series of molecular iodine
    • o+g resonance series of molecular iodine J. Chem. Phys. 40 1934 1964
    • (1934) J. Chem. Phys. , vol.40 , pp. 1964
    • Zare, R.N.1
  • 14
    • 0010681525 scopus 로고
    • Average-energy-of-configuration hartree-fock results for the atoms helium to radon charlotte froese fischer
    • C.F. Fischer Average-energy-of-configuration hartree-fock results for the atoms helium to radon charlotte froese fischer At. Data Nucl. Data Tables 4 301 1972
    • (1972) At. Data Nucl. Data Tables , vol.4 , Issue.301
    • Fischer, C.F.1
  • 15
    • 17044417182 scopus 로고
    • Self-consistent relativistic dirac-hartree-fock calculations of lanthanide atoms
    • J.B. Mann, and J.T. Waber Self-consistent relativistic dirac-hartree-fock calculations of lanthanide atoms At. Data Nucl. Data Tables 5 1973 201
    • (1973) At. Data Nucl. Data Tables , vol.5 , pp. 201
    • Mann, J.B.1    Waber, J.T.2
  • 16
    • 0015815553 scopus 로고
    • Average-energy-of-configuration hartree-fock results for the atoms helium to radon
    • C.F. Fischer Average-energy-of-configuration hartree-fock results for the atoms helium to radon At. Data Nucl. Data Tables 12 1973 87
    • (1973) At. Data Nucl. Data Tables , vol.12 , pp. 87
    • Fischer, C.F.1
  • 17
    • 0000133685 scopus 로고
    • Ten Lectures on Wavelets
    • SIAM Philadelphia
    • I. Daubechies Ten Lectures on Wavelets CBMS-NSF vol. 61 1992 SIAM Philadelphia
    • (1992) CBMS-NSF , vol.61
    • Daubechies, I.1
  • 18
    • 0030130051 scopus 로고    scopus 로고
    • Where do wavelets come from? A personal point of view
    • I. Daubechies Where do wavelets come from? A personal point of view Proc. IEEE 84 510 1996
    • (1996) Proc. IEEE , vol.84 , Issue.510
    • Daubechies, I.1
  • 20
    • 84990639735 scopus 로고
    • Looking at atomic orbitals through Fourier and wavelet transforms
    • P. Fischer, and M. Defranceschi Looking at atomic orbitals through Fourier and wavelet transforms Int. J. Quant. Chem. 45 1993 619
    • (1993) Int. J. Quant. Chem. , vol.45 , pp. 619
    • Fischer, P.1    Defranceschi, M.2
  • 21
    • 0002151287 scopus 로고    scopus 로고
    • Wavelets - Something for quantum chemistry?
    • J.-L. Calais Wavelets - something for quantum chemistry? Int. J. Quant. Chem. 58 541 1996
    • (1996) Int. J. Quant. Chem. , vol.58 , Issue.541
    • Calais, J.-L.1
  • 22
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • P. Hohenberg, and W. Kohn Inhomogeneous electron gas Phys. Rev. 136 B864 1964
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 23
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange-correlation effects
    • W. Kohn, and L.J. Sham Self-consistent equations including exchange-correlation effects Phys. Rev. A 140 1965 1133
    • (1965) Phys. Rev. A , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 24
    • 35248847018 scopus 로고    scopus 로고
    • Multiresolution quantum chemistry in multiwavelet bases
    • P.M.A. Sloot et al. Springer-Verlag, Berlin
    • R.J. Harrison, G.I. Fann, T. Yanai, G. Beylkin, Multiresolution quantum chemistry in multiwavelet bases, in: P.M.A. Sloot et al., ICCS 2003, LNCS 2660, Springer-Verlag, Berlin, 2003, pp. 103-110.
    • (2003) ICCS 2003, LNCS , vol.2660 , pp. 103-110
    • Harrison, R.J.1    Fann, G.I.2    Yanai, T.3    Beylkin, G.4
  • 25
    • 0012597289 scopus 로고
    • Density-functional theory for time-dependent systems
    • E. Runge, and E.K.U. Gross Density-functional theory for time-dependent systems Phys. Rev. Lett. 52 1984 997
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 997
    • Runge, E.1    Gross, E.K.U.2
  • 26
    • 0001157659 scopus 로고
    • Time-dependent density-functional response theory for molecules
    • D.P. Chong, World Scientific Singapore
    • M.E. Casida Time-dependent density-functional response theory for molecules D.P. Chong, Recent Advances in Density Functional Methods, Part I 1995 World Scientific Singapore 155
    • (1995) Recent Advances in Density Functional Methods, Part i , pp. 155
    • Casida, M.E.1
  • 28
    • 0000287603 scopus 로고    scopus 로고
    • Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
    • M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold J. Chem. Phys. 108 1998 4439
    • (1998) J. Chem. Phys. , vol.108 , pp. 4439
    • Casida, M.E.1    Jamorski, C.2    Casida, K.C.3    Salahub, D.R.4
  • 29
    • 1542595937 scopus 로고
    • Time-dependent density functional theory
    • E.K.U. Gross, and W. Kohn Time-dependent density functional theory Adv. Quant. Chem. 21 1990 255
    • (1990) Adv. Quant. Chem. , vol.21 , pp. 255
    • Gross, E.K.U.1    Kohn, W.2
  • 30
    • 0000960929 scopus 로고
    • Density functional theory of time-dependent systems
    • E.K.U. Gross, R.M. Dreizler, Plenum New York
    • E.K.U. Gross, C.A. Ullrich, and U.J. Gossmann Density functional theory of time-dependent systems E.K.U. Gross, R.M. Dreizler, Density Functional Theory 1994 Plenum New York 149 171
    • (1994) Density Functional Theory , pp. 149-171
    • Gross, E.K.U.1    Ullrich, C.A.2    Gossmann, U.J.3
  • 31
  • 32
    • 77956972092 scopus 로고    scopus 로고
    • Time-dependent density functional response theory of molecular systems: Theory, computational methods, and functionals
    • J.M. Seminario, Elsevier Amsterdam
    • M.E. Casida Time-dependent density functional response theory of molecular systems: theory, computational methods, and functionals J.M. Seminario, Recent Developments and Applications of Modern Density Functional Theory 1996 Elsevier Amsterdam 391
    • (1996) Recent Developments and Applications of Modern Density Functional Theory , pp. 391
    • Casida, M.E.1
  • 34
    • 0035838240 scopus 로고    scopus 로고
    • Key concepts in time-dependent density-functional theory
    • R. van Leeuwen Key concepts in time-dependent density-functional theory Int. J. Mod. Phys. B 15 2001 1969
    • (2001) Int. J. Mod. Phys. B , vol.15 , pp. 1969
    • Van Leeuwen, R.1
  • 35
    • 20644438873 scopus 로고    scopus 로고
    • Chemistry with adf
    • G. te Velde Chemistry with adf J. Comput. Chem. 22 2001 931
    • (2001) J. Comput. Chem. , vol.22 , pp. 931
    • Te Velde, G.1
  • 36
    • 0041364622 scopus 로고    scopus 로고
    • Jacob's ladder for time-dependent density-functional theory: Some rungs on the way to photochemical heaven
    • M.R.H. Hoffmann, K.G. Dyall, ACS Press Washington, DC
    • M.E. Casida Jacob's ladder for time-dependent density-functional theory: some rungs on the way to photochemical heaven M.R.H. Hoffmann, K.G. Dyall, Accurate Description of Low-Lying Molecular States and Potential Energy Surfaces 2002 ACS Press Washington, DC 199
    • (2002) Accurate Description of Low-Lying Molecular States and Potential Energy Surfaces , pp. 199
    • Casida, M.E.1
  • 37
    • 70349810697 scopus 로고    scopus 로고
    • Electronic spectroscopy and photoreactivity in transition metal complexes
    • C. Daniel Electronic spectroscopy and photoreactivity in transition metal complexes Coord. Chem. Rev. 141 2003 238 239
    • (2003) Coord. Chem. Rev. , vol.141 , pp. 238-239
    • Daniel, C.1
  • 38
    • 15444370709 scopus 로고    scopus 로고
    • Time-dependent density functional theory
    • C. Fiolhais, F. Nogueira, M.A.L. Marques, Springer Lecture Notes in Physics Springer
    • M.A.L. Marques, and E.K.U. Gross Time-dependent density functional theory C. Fiolhais, F. Nogueira, M.A.L. Marques, A Primer in Density Functional Theory Springer Lecture Notes in Physics vol. 620 2003 Springer 144 184
    • (2003) A Primer in Density Functional Theory , vol.620 , pp. 144-184
    • Marques, M.A.L.1    Gross, E.K.U.2
  • 40
    • 24144452523 scopus 로고    scopus 로고
    • Time-dependent density functional theory: Past, present and future
    • K. Burke, J. Werschnik, and E.K.U. Gross Time-dependent density functional theory: past, present and future J. Chem. Phys. 123 2005 062206
    • (2005) J. Chem. Phys. , vol.123 , pp. 062206
    • Burke, K.1    Werschnik, J.2    Gross, E.K.U.3
  • 41
    • 28544448728 scopus 로고    scopus 로고
    • Single-reference ab initio methods for the calculation of excited states of large molecules
    • A. Dreuw, and M. Head-Gordon Single-reference ab initio methods for the calculation of excited states of large molecules Chem. Rev. 105 2005 4009
    • (2005) Chem. Rev. , vol.105 , pp. 4009
    • Dreuw, A.1    Head-Gordon, M.2
  • 43
    • 70349748795 scopus 로고    scopus 로고
    • Review: Time-dependent density-functional theory for molecules and molecular solids
    • M.E. Casida Review: time-dependent density-functional theory for molecules and molecular solids J. Mol. Struct. (Theochem) 914 2009 3
    • (2009) J. Mol. Struct. (Theochem) , vol.914 , pp. 3
    • Casida, M.E.1
  • 44
    • 84859895842 scopus 로고    scopus 로고
    • Progress in time-dependent density-functional theory
    • M.E. Casida, and M. Huix-Rotllant Progress in time-dependent density-functional theory Annu. Rev. Phys. Chem. 63 2012 287 323
    • (2012) Annu. Rev. Phys. Chem. , vol.63 , pp. 287-323
    • Casida, M.E.1    Huix-Rotllant, M.2
  • 47
    • 84859911027 scopus 로고    scopus 로고
    • Non-Born-Oppenheimer dynamics and conical intersections
    • M.A.L. Marques, N. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio (Eds.) Chapter 14, 2012, Springer Berlin / Heidelberg, Lecture Notes in Physics
    • M.E. Casida, B. Natarajan, T. Deutsch, Non-Born-Oppenheimer dynamics and conical intersections, in: M.A.L. Marques, N. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio (Eds.), Fundamentals of Time-Dependent Density Functional Theory, Chapter 14, 2012, Springer Berlin / Heidelberg, Lecture Notes in Physics 837 (2012) 279-299.
    • (2012) Fundamentals of Time-Dependent Density Functional Theory , vol.837 , pp. 279-299
    • Casida, M.E.1    Natarajan, B.2    Deutsch, T.3
  • 48
    • 84967841000 scopus 로고
    • Einstein coefficients, cross sections, f values, dipole moments and all that
    • R.C. Hilborn Einstein coefficients, cross sections, f values, dipole moments and all that Am. J. Phys. 50 1982 982
    • (1982) Am. J. Phys. , vol.50 , pp. 982
    • Hilborn, R.C.1
  • 49
    • 84967841000 scopus 로고
    • Erratum: Einstein coefficients, cross sections, f values, dipole moments and all that
    • R.C. Hilborn Erratum: Einstein coefficients, cross sections, f values, dipole moments and all that Am. J. Phys. 50 1982 982
    • (1982) Am. J. Phys. , vol.50 , pp. 982
    • Hilborn, R.C.1
  • 50
    • 84967841000 scopus 로고
    • Einstein coefficients cross sections f values dipole moments and all that
    • R.C. Hilborn Einstein coefficients cross sections f values dipole moments and all that Am. J. Phys. 50 982 1982
    • (1982) Am. J. Phys. , vol.50 , Issue.982
    • Hilborn, R.C.1
  • 51
    • 33947550049 scopus 로고
    • Solvent effects in organic spectra: Dipole forces and the Franck-Condon principle
    • N.S. Bayliss, and E.G. McRae Solvent effects in organic spectra: dipole forces and the Franck-Condon principle J. Phys. Chem. 58 1954 1002
    • (1954) J. Phys. Chem. , vol.58 , pp. 1002
    • Bayliss, N.S.1    McRae, E.G.2
  • 52
    • 0001382685 scopus 로고
    • Solvent effects in the spectra of acetone, crotonaldehyde, nitromethane and nitrobenzene
    • N.S. Bayliss, and E.G. McRae Solvent effects in the spectra of acetone, crotonaldehyde, nitromethane and nitrobenzene J. Phys. Chem. 58 1954 1006
    • (1954) J. Phys. Chem. , vol.58 , pp. 1006
    • Bayliss, N.S.1    McRae, E.G.2
  • 53
    • 0000192894 scopus 로고
    • Spectroscopic determination of the dipole moment of aromatic compounds in the first excited singlet state
    • E. Lippert Spectroscopic determination of the dipole moment of aromatic compounds in the first excited singlet state Z. Elektrochem. 61 1957 962
    • (1957) Z. Elektrochem. , vol.61 , pp. 962
    • Lippert, E.1
  • 54
    • 0000727320 scopus 로고
    • Electronic spectral shifts of nonpolar molecules in nonpolar solvents
    • H.C. Longuet-Higgins, and J.A. Pople Electronic spectral shifts of nonpolar molecules in nonpolar solvents J. Chem. Phys. 27 1957 192
    • (1957) J. Chem. Phys. , vol.27 , pp. 192
    • Longuet-Higgins, H.C.1    Pople, J.A.2
  • 55
    • 0344509712 scopus 로고
    • Theory of solvent effects on molecular electronic spectra frequency shifts
    • E.G. McRae Theory of solvent effects on molecular electronic spectra frequency shifts J. Phys. Chem. 61 1957 562
    • (1957) J. Phys. Chem. , vol.61 , pp. 562
    • McRae, E.G.1
  • 56
    • 0000878328 scopus 로고
    • Theory of solvent effects on molecular electronic spectra
    • S. Basu Theory of solvent effects on molecular electronic spectra Adv. Quant. Chem. 1 1964 145
    • (1964) Adv. Quant. Chem. , vol.1 , pp. 145
    • Basu, S.1
  • 57
    • 0017312379 scopus 로고
    • The effect of temperature and solvent environment on the conformational stability of 11-cis-retinal
    • R.R. Birge, M.J. Sullivan, and B.E. Kohler The effect of temperature and solvent environment on the conformational stability of 11-cis-retinal J. Am. Chem. Soc. 98 1976 358
    • (1976) J. Am. Chem. Soc. , vol.98 , pp. 358
    • Birge, R.R.1    Sullivan, M.J.2    Kohler, B.E.3
  • 58
    • 36849127605 scopus 로고
    • Adsorption of light in organic compounds
    • N.Q. Chako Adsorption of light in organic compounds J. Chem. Phys. 2 1934 644
    • (1934) J. Chem. Phys. , vol.2 , pp. 644
    • Chako, N.Q.1
  • 59
    • 0000529522 scopus 로고
    • Molecular electronic spectra dispersion and polarization: The theoretical interpretation and computation of oscillator strengths and intensities
    • R.S. Mulliken, and C.A. Rieke Molecular electronic spectra dispersion and polarization: the theoretical interpretation and computation of oscillator strengths and intensities Rep. Prog. Phys. 8 1941 231
    • (1941) Rep. Prog. Phys. , vol.8 , pp. 231
    • Mulliken, R.S.1    Rieke, C.A.2
  • 60
    • 36849117687 scopus 로고
    • Solvent field corrections for electric dipole and rotatory strengths
    • J.O.E. Weigang Solvent field corrections for electric dipole and rotatory strengths J. Chem. Phys. 41 1964 1435
    • (1964) J. Chem. Phys. , vol.41 , pp. 1435
    • Weigang, J.O.E.1
  • 61
    • 0001215497 scopus 로고
    • Solvent-dependence of the wave number of electron bands and physicochemical fundamentals
    • W. Liptay Solvent-dependence of the wave number of electron bands and physicochemical fundamentals Z. Naturforsch. 21A 1966 1605
    • (1966) Z. Naturforsch. , vol.21 A , pp. 1605
    • Liptay, W.1
  • 62
    • 0347443283 scopus 로고
    • Solvent effects on the intensities of the weak ultraviolet spectra of ketones and nitroparaffins - I
    • N.S. Bayliss Solvent effects on the intensities of the weak ultraviolet spectra of ketones and nitroparaffins - i Spectrochim. Acta 24A 1968 551
    • (1968) Spectrochim. Acta , vol.24 A , pp. 551
    • Bayliss, N.S.1
  • 63
    • 22244485412 scopus 로고
    • Theory of solvent effects on oscillator strengths for molecular electronic transitions
    • T. Abe Theory of solvent effects on oscillator strengths for molecular electronic transitions Bull. Chem. Soc. Jpn. 43 1970 625
    • (1970) Bull. Chem. Soc. Jpn. , vol.43 , pp. 625
    • Abe, T.1
  • 64
    • 0000894812 scopus 로고
    • The effect of solvent environment on molecular electronic oscillator strengths
    • A.B. Meyers, and R.R. Birge The effect of solvent environment on molecular electronic oscillator strengths J. Chem. Phys. 73 1980 5314
    • (1980) J. Chem. Phys. , vol.73 , pp. 5314
    • Meyers, A.B.1    Birge, R.R.2
  • 65
    • 84861906817 scopus 로고
    • πabsorption intensities of some organic molecules
    • π absorption intensities of some organic molecules Bull. Chem. Soc. Jpn. 59 2381 1986
    • (1986) Bull. Chem. Soc. Jpn. , vol.59 , Issue.2381
    • Abe, T.1    Iweibo, I.2
  • 66
    • 2842605861 scopus 로고
    • Theory of solvent effects on the visible absorption spectrum of β-carotene by a lattice-filled cavity model
    • J. Appleqvist Theory of solvent effects on the visible absorption spectrum of β-carotene by a lattice-filled cavity model J. Phys. Chem. 95 1991 3539
    • (1991) J. Phys. Chem. , vol.95 , pp. 3539
    • Appleqvist, J.1
  • 68
    • 33847768406 scopus 로고    scopus 로고
    • How the solvent affects the oscillator strengths of the intense vibronic absorption bands of polyatomic organic molecules
    • N.G. Bakhshiev, M.I. Gotynyan, and A.V. Kirilova How the solvent affects the oscillator strengths of the intense vibronic absorption bands of polyatomic organic molecules J. Opt. Technol. 73 2006 666
    • (2006) J. Opt. Technol. , vol.73 , pp. 666
    • Bakhshiev, N.G.1    Gotynyan, M.I.2    Kirilova, A.V.3
  • 69
    • 0001260561 scopus 로고    scopus 로고
    • Time-dependent density functional theory within the Tamm-Dancoff approximation
    • S. Hirata, and M. Head-Gordon Time-dependent density functional theory within the Tamm-Dancoff approximation Chem. Phys. Lett. 314 291 1999
    • (1999) Chem. Phys. Lett. , vol.314 , Issue.291
    • Hirata, S.1    Head-Gordon, M.2
  • 71
    • 0000160164 scopus 로고    scopus 로고
    • Separable dual-space gaussian pseudopotentials
    • S. Goedecker, M. Teter, and J. Hutter Separable dual-space gaussian pseudopotentials Phys. Rev. B 54 1996 1703
    • (1996) Phys. Rev. B , vol.54 , pp. 1703
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 72
    • 33744691386 scopus 로고
    • Ground state of the electron gas by stochastic method
    • D. Ceperley, and B.J. Alder Ground state of the electron gas by stochastic method Phys. Rev. Lett. 45 1980 566
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperley, D.1    Alder, B.J.2
  • 74
    • 34249975165 scopus 로고
    • Symmetric iterative interpolation processes
    • G. Deslauriers, and S. Duboc Symmetric iterative interpolation processes Construct. Approx. 5 1989 49
    • (1989) Construct. Approx. , vol.5 , pp. 49
    • Deslauriers, G.1    Duboc, S.2
  • 75
    • 33748429938 scopus 로고    scopus 로고
    • An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the daubechies wavelet basis
    • A.I. Neelov, and S. Goedecker An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the daubechies wavelet basis J. Comput. Phys. 217 2006 055501
    • (2006) J. Comput. Phys. , vol.217 , pp. 055501
    • Neelov, A.I.1    Goedecker, S.2
  • 76
    • 5344230920 scopus 로고
    • The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
    • E.R. Davidson The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices J. Comput. Phys. 17 1975 87
    • (1975) J. Comput. Phys. , vol.17 , pp. 87
    • Davidson, E.R.1
  • 77
    • 28144442178 scopus 로고
    • Improved algorithms for the lowest few eigenvalues and eigenvectors of large matrices
    • C.W. Murray, S.C. Racine, and E. Davidson Improved algorithms for the lowest few eigenvalues and eigenvectors of large matrices J. Comput. Phys. 103 1991 382
    • (1991) J. Comput. Phys. , vol.103 , pp. 382
    • Murray, C.W.1    Racine, S.C.2    Davidson, E.3
  • 78
  • 79
    • 34547670301 scopus 로고    scopus 로고
    • Efficient and accurate three-dimensional poisson solver for surface problems
    • L. Genovese, T. Deutsch, and S. Goedecker Efficient and accurate three-dimensional poisson solver for surface problems J. Chem. Phys. 127 2007 054704
    • (2007) J. Chem. Phys. , vol.127 , pp. 054704
    • Genovese, L.1    Deutsch, T.2    Goedecker, S.3
  • 80
    • 46749147988 scopus 로고    scopus 로고
    • Debauchies wavelets as a basis set for density functional pseudopotential calculations
    • L. Genovese Debauchies wavelets as a basis set for density functional pseudopotential calculations J. Chem. Phys. 129 2008 014109
    • (2008) J. Chem. Phys. , vol.129 , pp. 014109
    • Genovese, L.1
  • 82
    • 67651156160 scopus 로고    scopus 로고
    • Density functional theory calculation on many-cores hybrid cpu-gpu architectures
    • L. Genovese Density functional theory calculation on many-cores hybrid cpu-gpu architectures J. Chem. Phys. 131 2009 034103
    • (2009) J. Chem. Phys. , vol.131 , pp. 034103
    • Genovese, L.1
  • 83
    • 79551685694 scopus 로고    scopus 로고
    • Daubechies wavelets for high performance electronic structure calculations
    • L. Genovese Daubechies wavelets for high performance electronic structure calculations CR Mécanique 339 2011 149
    • (2011) CR Mécanique , vol.339 , pp. 149
    • Genovese, L.1
  • 85
    • 0001243187 scopus 로고    scopus 로고
    • The role of databases in support of computational chemistry calculations
    • D. Feller The role of databases in support of computational chemistry calculations J. Comput. Chem. 17 1996 1571
    • (1996) J. Comput. Chem. , vol.17 , pp. 1571
    • Feller, D.1
  • 86
    • 34250855167 scopus 로고    scopus 로고
    • Basis set exchange: A community database for computational sciences
    • K.L. Schuchardt Basis set exchange: a community database for computational sciences J. Chem. Inform. Model. 47 2007 1045
    • (2007) J. Chem. Inform. Model. , vol.47 , pp. 1045
    • Schuchardt, K.L.1
  • 88
    • 0030570285 scopus 로고    scopus 로고
    • Treatment of electronic excitations within the adiabatic approximation of time-dependent density functional theory
    • R. Bauernschmitt, and R. Ahlrichs Treatment of electronic excitations within the adiabatic approximation of time-dependent density functional theory Chem. Phys. Lett. 256 1996 454
    • (1996) Chem. Phys. Lett. , vol.256 , pp. 454
    • Bauernschmitt, R.1    Ahlrichs, R.2
  • 89
    • 84861913575 scopus 로고    scopus 로고
    • www.abinit.org/documentation/helpfiles/for-v5.8/tutorial/lessontddft.html
  • 90
    • 0000052175 scopus 로고
    • N2 excitations below 15 ev by the multireference coupled-cluster method
    • S.B. Ben-Shlomo, and U. Kaldor N2 excitations below 15 ev by the multireference coupled-cluster method J. Chem. Phys. 92 1990 3680
    • (1990) J. Chem. Phys. , vol.92 , pp. 3680
    • Ben-Shlomo, S.B.1    Kaldor, U.2
  • 91
    • 0036827661 scopus 로고    scopus 로고
    • First-principles computation of material properties: The ABINIT software project
    • X. Gonze First-principles computation of material properties: the ABINIT software project Comput. Mater. Sci. 25 2002 478
    • (2002) Comput. Mater. Sci. , vol.25 , pp. 478
    • Gonze, X.1
  • 92
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • J.P. Perdew, and Y. Wang Accurate and simple analytic representation of the electron-gas correlation energy Phys. Rev. B 45 1992 13244
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 93
    • 0142231517 scopus 로고    scopus 로고
    • Structural changes accompanying intramolecular electron transfer: Focus on twisted intramolecular charge-transfer states and structures
    • Z.R. Grabowski, K. Rotkiewicz, and W. Rettig Structural changes accompanying intramolecular electron transfer: focus on twisted intramolecular charge-transfer states and structures Chem. Rev. 103 2003 3899
    • (2003) Chem. Rev. , vol.103 , pp. 3899
    • Grabowski, Z.R.1    Rotkiewicz, K.2    Rettig, W.3
  • 94
    • 84995181383 scopus 로고
    • The α-addition of immonium ions and anions to isonitriles accompanied by secondary reactions
    • I. Ugi The α-addition of immonium ions and anions to isonitriles accompanied by secondary reactions Ang. Chemie Int. 1 1962 8
    • (1962) Ang. Chemie Int. , vol.1 , pp. 8
    • Ugi, I.1
  • 97
    • 84861906819 scopus 로고    scopus 로고
    • .
  • 98
    • 0036057017 scopus 로고    scopus 로고
    • Electronic excitations: Density-functional versus many-body Green's-function approaches
    • G. Onida, L. Reining, and A. Rubio Electronic excitations: density-functional versus many-body Green's-function approaches Rev. Mod. Phys. 74 2002 601
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 601
    • Onida, G.1    Reining, L.2    Rubio, A.3


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