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Volumn 109, Issue 1, 2012, Pages 18-21

Accurate van der Waals coefficients from density functional theory

Author keywords

[No Author keywords available]

Indexed keywords

ACCURACY; ARTICLE; ATOM; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRON; POLARIZATION; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

EID: 84856020661     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1118245108     Document Type: Article
Times cited : (66)

References (54)
  • 1
    • 0041684239 scopus 로고
    • Theoretical studies of van der Waals molecules and intermolecular forces
    • Buckingham AD, Fowler PW, Hudson JM (1988) Theoretical studies of van der Waals molecules and intermolecular forces. Chem Rev, pp 963-988.
    • (1988) Chem Rev , pp. 963-988
    • Buckingham, A.D.1    Fowler, P.W.2    Hudson, J.M.3
  • 7
    • 66749172245 scopus 로고    scopus 로고
    • Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces
    • Bytautas L, Ruedenberg K (2009) Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: competition between multipolar and correlation forces. J Chem Phys 130:204101-1-204101-14.
    • (2009) J Chem Phys , vol.130
    • Bytautas, L.1    Ruedenberg, K.2
  • 8
    • 0001359338 scopus 로고
    • Ab initio dispersion coefficients for interactions involving rare-gas atoms
    • Thakkar AJ, Hettema H, Wormer PES (1992) Ab initio dispersion coefficients for interactions involving rare-gas atoms. J Chem Phys 97:3252-3257.
    • (1992) J Chem Phys , vol.97 , pp. 3252-3257
    • Thakkar, A.J.1    Hettema, H.2    Wormer, P.E.S.3
  • 9
    • 0001585330 scopus 로고
    • The determination of accurate dipole polarizabilities α and γ for the noble gases
    • Rice JE, Taylor PR, Lee TJ, Almlöf J (1991) The determination of accurate dipole polarizabilities α and γ for the noble gases. J Chem Phys 94:4972-4979.
    • (1991) J Chem Phys , vol.94 , pp. 4972-4979
    • Rice, J.E.1    Taylor, P.R.2    Lee, T.J.3    Almlöf, J.4
  • 11
    • 0036472812 scopus 로고    scopus 로고
    • High-accuracy relativistic many-body calculations of van der Waals coefficients C6 for alkaline-earth-metal atoms
    • Porsev SG, Derevianko A (2002) High-accuracy relativistic many-body calculations of van der Waals coefficients C6 for alkaline-earth-metal atoms. Phys Rev A 65:020701-1-020701-4 (R).
    • (2002) Phys Rev A , vol.65
    • Porsev, S.G.1    Derevianko, A.2
  • 13
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648-5652.
    • (1993) J Chem Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 14
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865-3868. (Pubitemid 126631804)
    • (1996) Physical Review Letters , vol.77 , Issue.18 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 15
    • 0242593713 scopus 로고    scopus 로고
    • Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
    • Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. Phys Rev Lett 91:146401-1-146401-4.
    • (2003) Phys Rev Lett , vol.91
    • Tao, J.1    Perdew, J.P.2    Staroverov, V.N.3    Scuseria, G.E.4
  • 16
    • 36149059461 scopus 로고
    • Time-dependent Hartree-Fock theory and long-range interactions
    • Dalgarno A, Victor GA (1967) Time-dependent Hartree-Fock theory and long-range interactions. Proceedings of the Physical Society 90:605-608.
    • (1967) Proceedings of the Physical Society , vol.90 , pp. 605-608
    • Dalgarno, A.1    Victor, G.A.2
  • 18
    • 36549091857 scopus 로고
    • An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
    • Tang KT, Toennies JP (1983) An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients. J Chem Phys 80:3726-3741.
    • (1983) J Chem Phys , vol.80 , pp. 3726-3741
    • Tang, K.T.1    Toennies, J.P.2
  • 19
    • 0037039459 scopus 로고    scopus 로고
    • Empirical correction to density functional theory for van der Waals interactions
    • DOI 10.1063/1.1424928
    • Wu Q, Yang W (2002) Empirical correction to density functional theory for van der Waals interactions. J Chem Phys 116:515-524. (Pubitemid 34064586)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.2 , pp. 515-524
    • Wu, Q.1    Yang, W.2
  • 20
    • 79952943559 scopus 로고    scopus 로고
    • Effect of the damping function in dispersion corrected density functional theory
    • Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected density functional theory. J Comput Chem 32:1456-1465.
    • (2011) J Comput Chem , vol.32 , pp. 1456-1465
    • Grimme, S.1    Ehrlich, S.2    Goerigk, L.3
  • 21
    • 23444462078 scopus 로고    scopus 로고
    • A post-Hartree-Fock model of intermolecular interactions
    • Johnson ER, Becke AD (2005) A post-Hartree-Fock model of intermolecular interactions. J Chem Phys 123:024101-1-024101-7.
    • (2005) J Chem Phys , vol.123
    • Johnson, E.R.1    Becke, A.D.2
  • 22
    • 61349180195 scopus 로고    scopus 로고
    • Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
    • Tkatchenko A, Scheffler M (2009) Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Phys Rev Lett 102:073005-1-073005-4.
    • (2009) Phys Rev Lett , vol.102
    • Tkatchenko, A.1    Scheffler, M.2
  • 23
    • 77956319528 scopus 로고    scopus 로고
    • Long-range van der Waals attraction and alkali-metal lattice constants
    • Tao J, Perdew JP, Ruzsinszky A (2010) Long-range van der Waals attraction and alkali-metal lattice constants. Phys Rev B 81:233102-1-233102-4.
    • (2010) Phys Rev B , vol.81
    • Tao, J.1    Perdew, J.P.2    Ruzsinszky, A.3
  • 24
    • 77953950028 scopus 로고    scopus 로고
    • Dispersion interactions from a local polarizability model
    • Vydrov OA, Van Voorhis T (2010) Dispersion interactions from a local polarizability model. Phys Rev A 81:062708-1-062708-6.
    • (2010) Phys Rev A , vol.81
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 25
    • 36749105036 scopus 로고
    • A simple theoretical model for the van der Waals potential at intermediate distances. I. Spherically symmetric potentials
    • Tang KT, Toennies JP (1977) A simple theoretical model for the van der Waals potential at intermediate distances. I. Spherically symmetric potentials. J Chem Phys 66:1496-1507.
    • (1977) J Chem Phys , vol.66 , pp. 1496-1507
    • Tang, K.T.1    Toennies, J.P.2
  • 26
    • 0000897639 scopus 로고
    • Van der Waals forces in the noble metals
    • Rehr JJ, Zaremba E, Kohn W (1975) van der Waals forces in the noble metals. Phys Rev B 12:2062-2066.
    • (1975) Phys Rev B , vol.12 , pp. 2062-2066
    • Rehr, J.J.1    Zaremba, E.2    Kohn, W.3
  • 27
    • 26944462034 scopus 로고    scopus 로고
    • n disperion coefficients for the alkali-metal atoms
    • n disperion coefficients for the alkali-metal atoms. Phys Rev A 71:042701-1-042701-7.
    • (2005) Phys Rev A , vol.71
    • Mitroy, J.1    Bromley, M.W.J.2
  • 28
    • 39349094045 scopus 로고    scopus 로고
    • Exchange-hole dipole moment and the dispersion interaction revisited
    • Becke AD, Johnson ER (2007) Exchange-hole dipole moment and the dispersion interaction revisited. J Chem Phys 127:154108-1-154108-6.
    • (2007) J Chem Phys , vol.127
    • Becke, A.D.1    Johnson, E.R.2
  • 29
    • 75749090426 scopus 로고    scopus 로고
    • Van der Waals density functional from multipole dispersion interactions
    • Lima NA (2010) Van der Waals density functional from multipole dispersion interactions. J Chem Phys 132:014110-1-014110-4.
    • (2010) J Chem Phys , vol.132
    • Lima, N.A.1
  • 30
    • 0001630607 scopus 로고    scopus 로고
    • Multipolar polarizabilities and two- and three-body dispersion coefficients for alkali isoelectronic sequences
    • Patil SH, Tang KT (1997) Multipolar polarizabilities and two- and three-body dispersion coefficients for alkali isoelectronic sequences. J Chem Phys 106:2298-2305. (Pubitemid 127587536)
    • (1997) Journal of Chemical Physics , vol.106 , Issue.6 , pp. 2298-2305
    • Patil, S.H.1    Tang, K.T.2
  • 31
    • 0037461639 scopus 로고    scopus 로고
    • The optical properties of metal nanoparticles: The influence of size, shape, and dielectric environment
    • Kelly KL, Coronado E, Zhao LL, Schatz GC (2003) The optical properties of metal nanoparticles: The influence of size, shape, and dielectric environment. J Phys Chem B 107:668-677.
    • (2003) J Phys Chem B , vol.107 , pp. 668-677
    • Kelly, K.L.1    Coronado, E.2    Zhao, L.L.3    Schatz, G.C.4
  • 32
    • 0942300223 scopus 로고    scopus 로고
    • Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms
    • Mitroy J, Bromley MWJ (2003) Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms. Phys Rev A 68:052714-1-052714-16
    • (2003) Phys Rev A , vol.68
    • Mitroy, J.1    Bromley, M.W.J.2
  • 33
    • 16844376651 scopus 로고    scopus 로고
    • (2005) ibid. 71: 019902-1-019902-2.
    • (2005) Phys Rev A , vol.71
  • 34
    • 0001236984 scopus 로고
    • Generation of surface excitations on dielectric spheres by an external electron beam
    • Ferrell TL, Echenique PM (1985) Generation of surface excitations on dielectric spheres by an external electron beam. Phys Rev Lett 55:1526-1529.
    • (1985) Phys Rev Lett , vol.55 , pp. 1526-1529
    • Ferrell, T.L.1    Echenique, P.M.2
  • 36
    • 33744596259 scopus 로고
    • Beyond the local-density approximation in calculations of ground-state electronic properties
    • Langreth DC, Mehl MJ (1983) Beyond the local-density approximation in calculations of ground-state electronic properties. Phys Rev B 28:1809-1834.
    • (1983) Phys Rev B , vol.28 , pp. 1809-1834
    • Langreth, D.C.1    Mehl, M.J.2
  • 37
    • 18144378706 scopus 로고
    • Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
    • Perdew JP, Wang Y (1986) Accurate and simple density functional for the electronic exchange energy: generalized gradient approximation. Phys Rev B 33:8800-8802.
    • (1986) Phys Rev B , vol.33 , pp. 8800-8802
    • Perdew, J.P.1    Wang, Y.2
  • 38
    • 2842565972 scopus 로고    scopus 로고
    • Generalized gradient approximation for the exchange- Correlation hole of a many-electron system
    • Perdew JP, Burke K, Wang Y (1996) Generalized gradient approximation for the exchange- correlation hole of a many-electron system. Phys Rev B 54:16533-16539.
    • (1996) Phys Rev B , vol.54 , pp. 16533-16539
    • Perdew, J.P.1    Burke, K.2    Wang, Y.3
  • 39
  • 40
    • 68749089937 scopus 로고    scopus 로고
    • Workhorse semilocal density functional for condensed matter physics and quantum chemistry
    • Perdew JP, Ruzsinszky A, Csonka GI, Constantin A, Sun J (2009) Workhorse semilocal density functional for condensed matter physics and quantum chemistry. Phys Rev Lett 103:026403-1-026403-4.
    • (2009) Phys Rev Lett , vol.103
    • Perdew, J.P.1    Ruzsinszky, A.2    Csonka, G.I.3    Constantin, A.4    Sun, J.5
  • 41
    • 0000802077 scopus 로고
    • Calculation of the polarizability and hyperpolarizability tensors, at imaginary frequency, for H, He, and H2 and the dispersion polarizability coefficients for interactions between them
    • Bishop DM, Pipin J (1992) Calculation of the polarizability and hyperpolarizability tensors, at imaginary frequency, for H, He, and H2 and the dispersion polarizability coefficients for interactions between them. J Chem Phys 97:3375-3381.
    • (1992) J Chem Phys , vol.97 , pp. 3375-3381
    • Bishop, D.M.1    Pipin, J.2
  • 42
    • 0007907102 scopus 로고
    • Dynamic multipole polarizability of atomic hydrogen
    • Tang AZ, Chan FT (1986) Dynamic multipole polarizability of atomic hydrogen. Phys Rev A 33:3671-3678.
    • (1986) Phys Rev A , vol.33 , pp. 3671-3678
    • Tang, A.Z.1    Chan, F.T.2
  • 44
    • 0000752682 scopus 로고    scopus 로고
    • High-precision calculations of dispersion coefficients, static dipole polarizabilities, and atom-wall interaction constants for alkali-metal atoms
    • Derevianko A, Johnson WR, Safronova MS, Babb IF (1999) High-precision calculations of dispersion coefficients, static dipole polarizabilities, and atom-wall interaction constants for alkali-metal atoms. Phys Rev Lett 82:3589-3592. (Pubitemid 129689275)
    • (1999) Physical Review Letters , vol.82 , Issue.18 , pp. 3589-3592
    • Derevianko, A.1    Johnson, W.R.2    Safronova, M.S.3    Babb, J.F.4
  • 45
    • 0000544979 scopus 로고
    • London dispersion coefficients from static multipole polarizabilities
    • Figari G, Musso GF, Magnasco V (1983) London dispersion coefficients from static multipole polarizabilities. Mol Phys 50:1173-1187.
    • (1983) Mol Phys , vol.50 , pp. 1173-1187
    • Figari, G.1    Musso, G.F.2    Magnasco, V.3
  • 46
    • 0043047697 scopus 로고    scopus 로고
    • 2
    • Spelsberg D, Meyer W (1996) Dynamic multipole polarizabilities of the rare-gas atoms Ne, Ar, and Kr and long-range interaction coefficients of the rare-gas atoms and with H2. J Phys Chem 100:14637-14642. (Pubitemid 126787154)
    • (1996) Journal of Physical Chemistry , vol.100 , Issue.35 , pp. 14637-14642
    • Spelsberg, D.1    Meyer, W.2
  • 47
    • 35949006416 scopus 로고
    • Dispersion coefficients for alkali-metal dimers
    • Marinescu M, Sadeghpour HR, Dalgarno A (1994) Dispersion coefficients for alkali-metal dimers. Phys Rev A 49:982-988.
    • (1994) Phys Rev A , vol.49 , pp. 982-988
    • Marinescu, M.1    Sadeghpour, H.R.2    Dalgarno, A.3
  • 48
    • 73949088888 scopus 로고    scopus 로고
    • Unified inter- And intramolecular dispersion correction formula for generalized gradient approximation density functional theory
    • Steinmann SN, Csonka G, Corminboeuf C (2009) Unified inter- and intramolecular dispersion correction formula for generalized gradient approximation density functional theory. J Chem Theory Comput 5:2950-2958.
    • (2009) J Chem Theory Comput , vol.5 , pp. 2950-2958
    • Steinmann, S.N.1    Csonka, G.2    Corminboeuf, C.3
  • 49
    • 63649096553 scopus 로고    scopus 로고
    • Multipole polarizabilities and long-range interactions of the fluorine atom
    • Zatsarinny O, Bartschat K, Miltroy J, Zhang J-Y (2009) Multipole polarizabilities and long-range interactions of the fluorine atom. J Chem Phys 130:124310-1-124310-6.
    • (2009) J Chem Phys , vol.130
    • Zatsarinny, O.1    Bartschat, K.2    Miltroy, J.3    Zhang, J.-Y.4
  • 50
    • 33846095924 scopus 로고    scopus 로고
    • Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction
    • Sekino H, Maeda Y, Kamiya M, Hirao K (2007) Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction. J Chem Phys 126:014107-1-014107-6.
    • (2007) J Chem Phys , vol.126
    • Sekino, H.1    Maeda, Y.2    Kamiya, M.3    Hirao, K.4
  • 53
    • 7044241284 scopus 로고    scopus 로고
    • The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes
    • Jensen L, Astrand P-O, Milkkelsen KV (2004) The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes. J Phys Chem A 108:8795-8800.
    • (2004) J Phys Chem A , vol.108 , pp. 8795-8800
    • Jensen, L.1    Astrand, P.-O.2    Milkkelsen, K.V.3


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