메뉴 건너뛰기




Volumn 131, Issue 4, 2009, Pages

How to tell when a model Kohn-Sham potential is not a functional derivative

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; ENERGY EXPRESSION; FUNCTIONAL DERIVATIVES; FUNCTIONALS; GROUND-STATE; KOHN SHAM EQUATIONS; KOHN-SHAM ORBITALS; KOHN-SHAM POTENTIAL; LINE INTEGRALS; MODEL EXCHANGE; MODEL POTENTIAL; PATH INDEPENDENCE;

EID: 68249131176     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3176515     Document Type: Article
Times cited : (85)

References (60)
  • 1
    • 0042113153 scopus 로고
    • 0096-8250,. 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 0096-8250 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 4
    • 3342938676 scopus 로고    scopus 로고
    • 0020-7608,. 10.1002/(SICI)1097-461X(1998)69:4<533::AID-QUA10>3.0. CO;2-0
    • K. -C. Lam, F. G. Cruz, and K. Burke, Int. J. Quantum Chem. 0020-7608 69, 533 (1998). 10.1002/(SICI)1097-461X(1998)69:4<533::AID-QUA10>3.0.CO;2-0
    • (1998) Int. J. Quantum Chem. , vol.69 , pp. 533
    • Lam, K.-C.1    Cruz, F.G.2    Burke, K.3
  • 6
    • 0000658906 scopus 로고    scopus 로고
    • Unambiguous exchange-correlation energy density
    • DOI 10.1063/1.477479, PII S0021960698302433
    • K. Burke, F. G. Cruz, and K. -C. Lam, J. Chem. Phys. 0021-9606 109, 8161 (1998). 10.1063/1.477479 (Pubitemid 128672174)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.19 , pp. 8161-8167
    • Burke, K.1    Cruz, F.G.2    Lam, K.-C.3
  • 7
    • 3342959912 scopus 로고    scopus 로고
    • 0020-7608,. 10.1002/(SICI)1097-461X(1998)70:4/5<583::AID-QUA4>3.0. CO;2-R
    • K. Burke, F. G. Cruz, and K. -C. Lam, Int. J. Quantum Chem. 0020-7608 70, 583 (1998). 10.1002/(SICI)1097-461X(1998)70:4/5<583::AID-QUA4>3.0.CO;2-R
    • (1998) Int. J. Quantum Chem. , vol.70 , pp. 583
    • Burke, K.1    Cruz, F.G.2    Lam, K.-C.3
  • 8
    • 0000220058 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.478947
    • M. Springborg and J. P. Dahl, J. Chem. Phys. 0021-9606 110, 9360 (1999). 10.1063/1.478947
    • (1999) J. Chem. Phys. , vol.110 , pp. 9360
    • Springborg, M.1    Dahl, J.P.2
  • 10
    • 38049123534 scopus 로고    scopus 로고
    • 0034-6861,. 10.1103/RevModPhys.80.3
    • S. Kümmel and L. Kronik, Rev. Mod. Phys. 0034-6861 80, 3 (2008). 10.1103/RevModPhys.80.3
    • (2008) Rev. Mod. Phys. , vol.80 , pp. 3
    • Kümmel, S.1    Kronik, L.2
  • 11
    • 4243669339 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.49.2421
    • R. van Leeuwen and E. J. Baerends, Phys. Rev. A 1050-2947 49, 2421 (1994). 10.1103/PhysRevA.49.2421
    • (1994) Phys. Rev. A , vol.49 , pp. 2421
    • Van Leeuwen, R.1    Baerends, E.J.2
  • 12
    • 68249087762 scopus 로고
    • Ph.D. thesis, Vrije Universiteit Amsterdam.
    • R. van Leeuwen, Ph.D. thesis, Vrije Universiteit Amsterdam, 1994.
    • (1994)
    • Van Leeuwen, R.1
  • 13
    • 0001126441 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.51.170
    • R. van Leeuwen and E. J. Baerends, Phys. Rev. A 1050-2947 51, 170 (1995). 10.1103/PhysRevA.51.170
    • (1995) Phys. Rev. A , vol.51 , pp. 170
    • Van Leeuwen, R.1    Baerends, E.J.2
  • 17
    • 0001713395 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.32.2010
    • M. Levy and J. P. Perdew, Phys. Rev. A 1050-2947 32, 2010 (1985). 10.1103/PhysRevA.32.2010
    • (1985) Phys. Rev. A , vol.32 , pp. 2010
    • Levy, M.1    Perdew, J.P.2
  • 18
    • 36549098107 scopus 로고
    • 0021-9606,. 10.1063/1.448229
    • S. K. Ghosh and R. G. Parr, J. Chem. Phys. 0021-9606 82, 3307 (1985). 10.1063/1.448229
    • (1985) J. Chem. Phys. , vol.82 , pp. 3307
    • Ghosh, S.K.1    Parr, R.G.2
  • 19
    • 0003628235 scopus 로고
    • in, edited by E. K. U. Gross and R. M. Dreizler (Plenum, New York)
    • M. Levy, in Density Functional Theory, edited by, E. K. U. Gross, and, R. M. Dreizler, (Plenum, New York, 1995), pp. 11-31.
    • (1995) Density Functional Theory , pp. 11-31
    • Levy, M.1
  • 20
    • 11944252202 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.45.101
    • J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 1050-2947 45, 101 (1992). 10.1103/PhysRevA.45.101
    • (1992) Phys. Rev. A , vol.45 , pp. 101
    • Krieger, J.B.1    Li, Y.2    Iafrate, G.J.3
  • 21
    • 0035475598 scopus 로고    scopus 로고
    • Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules
    • DOI 10.1063/1.1398093
    • F. Della Sala and A. Görling, J. Chem. Phys. 0021-9606 115, 5718 (2001). 10.1063/1.1398093 (Pubitemid 33006169)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.13 , pp. 5718-5732
    • Della Sala, F.1    Goorling, A.2
  • 22
    • 0035471683 scopus 로고    scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.64.042506
    • O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 1050-2947 64, 042506 (2001). 10.1103/PhysRevA.64.042506
    • (2001) Phys. Rev. A , vol.64 , pp. 042506
    • Gritsenko, O.V.1    Baerends, E.J.2
  • 23
    • 28844450725 scopus 로고    scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.72.032504
    • A. Holas and M. Cinal, Phys. Rev. A 1050-2947 72, 032504 (2005). 10.1103/PhysRevA.72.032504
    • (2005) Phys. Rev. A , vol.72 , pp. 032504
    • Holas, A.1    Cinal, M.2
  • 26
    • 0037026961 scopus 로고    scopus 로고
    • Modified Slater potential and its application to the ground-states and excited-states of atomic systems
    • DOI 10.1002/qua.943, Dedicated to Per-Olov Lowdin Part I of II
    • M. K. Harbola and K. D. Sen, Int. J. Quantum Chem. 0020-7608 90, 327 (2002). 10.1002/qua.943 (Pubitemid 35047285)
    • (2002) International Journal of Quantum Chemistry , vol.90 , Issue.1 , pp. 327-333
    • Harbola, M.K.1    Sen, K.D.2
  • 27
  • 29
    • 33745137071 scopus 로고    scopus 로고
    • A simple effective potential for exchange
    • DOI 10.1063/1.2213970
    • A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 124, 221101 (2006). 10.1063/1.2213970 (Pubitemid 43893829)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.22 , pp. 221101
    • Becke, A.D.1    Johnson, E.R.2
  • 30
    • 53449089716 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.2982791
    • V. N. Staroverov, J. Chem. Phys. 0021-9606 129, 134103 (2008). 10.1063/1.2982791
    • (2008) J. Chem. Phys. , vol.129 , pp. 134103
    • Staroverov, V.N.1
  • 31
    • 33846410438 scopus 로고
    • 10.1103/PhysRev.81.385
    • J. C. Slater, Phys. Rev. 81, 385 (1951). 10.1103/PhysRev.81.385
    • (1951) Phys. Rev. , vol.81 , pp. 385
    • Slater, J.C.1
  • 32
    • 0003105868 scopus 로고
    • 0065-3276,. 10.1016/S0065-3276(08)60541-9
    • J. C. Slater, Adv. Quantum Chem. 0065-3276 6, 1 (1972). 10.1016/S0065-3276(08)60541-9
    • (1972) Adv. Quantum Chem. , vol.6 , pp. 1
    • Slater, J.C.1
  • 33
    • 0000970358 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.51.3564
    • R. G. Parr and S. K. Ghosh, Phys. Rev. A 1050-2947 51, 3564 (1995). 10.1103/PhysRevA.51.3564
    • (1995) Phys. Rev. A , vol.51 , pp. 3564
    • Parr, R.G.1    Ghosh, S.K.2
  • 34
    • 26844502005 scopus 로고    scopus 로고
    • 0026-8976,. 10.1080/00268970500130183
    • P. W. Ayers, R. C. Morrison, and R. G. Parr, Mol. Phys. 0026-8976 103, 2061 (2005). 10.1080/00268970500130183
    • (2005) Mol. Phys. , vol.103 , pp. 2061
    • Ayers, P.W.1    Morrison, R.C.2    Parr, R.G.3
  • 35
    • 0001133492 scopus 로고    scopus 로고
    • 0020-7608,. 10.1002/(SICI)1097-461X(1997)61:2<231::AID-QUA5>3.0. CO;2-X
    • O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Int. J. Quantum Chem. 0020-7608 61, 231 (1997). 10.1002/(SICI)1097-461X(1997)61:2<231::AID- QUA5>3.0.CO;2-X
    • (1997) Int. J. Quantum Chem. , vol.61 , pp. 231
    • Gritsenko, O.V.1    Van Leeuwen, R.2    Baerends, E.J.3
  • 38
    • 4243146007 scopus 로고
    • 0031-9007,. 10.1103/PhysRevLett.65.1036
    • H. Ou-Yang and M. Levy, Phys. Rev. Lett. 0031-9007 65, 1036 (1990). 10.1103/PhysRevLett.65.1036
    • (1990) Phys. Rev. Lett. , vol.65 , pp. 1036
    • Ou-Yang, H.1    Levy, M.2
  • 39
    • 0002386907 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.44.54
    • H. Ou-Yang and M. Levy, Phys. Rev. A 1050-2947 44, 54 (1991). 10.1103/PhysRevA.44.54
    • (1991) Phys. Rev. A , vol.44 , pp. 54
    • Ou-Yang, H.1    Levy, M.2
  • 41
    • 0001225170 scopus 로고    scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.53.2211
    • S. Liu and R. G. Parr, Phys. Rev. A 1050-2947 53, 2211 (1996). 10.1103/PhysRevA.53.2211
    • (1996) Phys. Rev. A , vol.53 , pp. 2211
    • Liu, S.1    Parr, R.G.2
  • 42
    • 0000708733 scopus 로고    scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.59.2670
    • G. K.-L. Chan and N. C. Handy, Phys. Rev. A 1050-2947 59, 2670 (1999). 10.1103/PhysRevA.59.2670
    • (1999) Phys. Rev. A , vol.59 , pp. 2670
    • Chan, G.K.-L.1    Handy, N.C.2
  • 44
    • 33845219115 scopus 로고    scopus 로고
    • Relevance of the slowly varying electron gas to atoms, molecules, and solids
    • DOI 10.1103/PhysRevLett.97.223002
    • J. P. Perdew, L. A. Constantin, E. Sagvolden, and K. Burke, Phys. Rev. Lett. 0031-9007 97, 223002 (2006). 10.1103/PhysRevLett.97.223002 (Pubitemid 44853871)
    • (2006) Physical Review Letters , vol.97 , Issue.22 , pp. 223002
    • Perdew, J.P.1    Constantin, L.A.2    Sagvolden, E.3    Burke, K.4
  • 45
    • 0000455283 scopus 로고    scopus 로고
    • 0026-8976,. 10.1080/002689796173813
    • P. M. W. Gill, Mol. Phys. 0026-8976 89, 433 (1996). 10.1080/ 002689796173813
    • (1996) Mol. Phys. , vol.89 , pp. 433
    • Gill, P.M.W.1
  • 46
    • 4243553426 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.38.3098
    • A. D. Becke, Phys. Rev. A 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38. 3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 49
    • 0002666265 scopus 로고    scopus 로고
    • 0026-8976,. 10.1080/00268979650027630
    • R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys. 0026-8976 87, 1 (1996). 10.1080/00268979650027630
    • (1996) Mol. Phys. , vol.87 , pp. 1
    • Neumann, R.1    Nobes, R.H.2    Handy, N.C.3
  • 50
    • 0000905794 scopus 로고    scopus 로고
    • Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
    • DOI 10.1063/1.477711, PII S0021960698309460
    • D. J. Tozer and N. C. Handy, J. Chem. Phys. 0021-9606 109, 10180 (1998). 10.1063/1.477711 (Pubitemid 128678452)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.23 , pp. 10180-10189
    • Tozer, D.J.1    Handy, N.C.2
  • 51
    • 0037842487 scopus 로고    scopus 로고
    • Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
    • DOI 10.1063/1.1327260
    • M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 0021-9606 114, 652 (2001). 10.1063/1.1327260 (Pubitemid 32138501)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.2 , pp. 652-660
    • Gruning, M.1    Gritsenko, O.V.2    Van Gisbergen, S.J.A.3    Baerends, E.J.4
  • 52
    • 34248653730 scopus 로고    scopus 로고
    • Band gap calculations with Becke-Johnson exchange potential
    • DOI 10.1088/0953-8984/19/19/196208, PII S0953898407454558
    • F. Tran, P. Blaha, and K. Schwarz, J. Phys.: Condens. Matter 0953-8984 19, 196208 (2007). 10.1088/0953-8984/19/19/196208 (Pubitemid 46774753)
    • (2007) Journal of Physics Condensed Matter , vol.19 , Issue.19 , pp. 196208
    • Tran, F.1    Blaha, P.2    Schwarz, K.3
  • 54
    • 44449158890 scopus 로고    scopus 로고
    • Virial exchange energies from model exact-exchange potentials
    • DOI 10.1063/1.2920197
    • A. P. Gaiduk and V. N. Staroverov, J. Chem. Phys. 0021-9606 128, 204101 (2008). 10.1063/1.2920197 (Pubitemid 351770611)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.20 , pp. 204101
    • Gaiduk, A.P.1    Staroverov, V.N.2
  • 55
    • 0001427823 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.38.625
    • M. Levy and H. Ou-Yang, Phys. Rev. A 1050-2947 38, 625 (1988). 10.1103/PhysRevA.38.625
    • (1988) Phys. Rev. A , vol.38 , pp. 625
    • Levy, M.1    Ou-Yang, H.2
  • 56
    • 68249108744 scopus 로고    scopus 로고
    • GAUSSIAN Development Version, Revision F.02, Gaussian, Inc., Wallingford, CT.
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN Development Version, Revision F.02, Gaussian, Inc., Wallingford, CT, 2006.
    • (2006)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 57
    • 44349162071 scopus 로고
    • 0192-8651,. 10.1002/jcc.540030413
    • P. Pulay, J. Comput. Chem. 0192-8651 3, 556 (1982). 10.1002/jcc.540030413
    • (1982) J. Comput. Chem. , vol.3 , pp. 556
    • Pulay, P.1
  • 59
    • 0001641834 scopus 로고    scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.60.3599
    • A. Banerjee and M. K. Harbola, Phys. Rev. A 1050-2947 60, 3599 (1999). 10.1103/PhysRevA.60.3599
    • (1999) Phys. Rev. A , vol.60 , pp. 3599
    • Banerjee, A.1    Harbola, M.K.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.