메뉴 건너뛰기




Volumn 128, Issue 8, 2008, Pages

Systematic optimization of long-range corrected hybrid density functionals

Author keywords

[No Author keywords available]

Indexed keywords

OPTIMIZATION; REACTION KINETICS; SYSTEMATIC ERRORS; THERMOCHEMISTRY;

EID: 40149109196     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2834918     Document Type: Article
Times cited : (3186)

References (78)
  • 1
    • 10644250257 scopus 로고
    • PRVBAK 0096-8269 10.1103/PhysRev.136.B864.
    • P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 0042113153 scopus 로고
    • PRVAAH 0096-8250 10.1103/PhysRev.140.A1133.
    • W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 3
    • 36049056904 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.145.561.
    • L. J. Sham and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.145. 561 145, 561 (1966).
    • (1966) Phys. Rev. , vol.145 , pp. 561
    • Sham, L.J.1    Kohn, W.2
  • 4
    • 40149110046 scopus 로고
    • Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford).
    • R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
    • (1989)
    • Parr, R.G.1    Yang, W.2
  • 5
    • 40149101576 scopus 로고
    • Density Functional Theory: An Approach to the Quantum Many Body Problem (Springer-Verlag, Berlin).
    • R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many Body Problem (Springer-Verlag, Berlin, 1990).
    • (1990)
    • Dreizler, R.M.1    Gross, E.K.U.2
  • 6
    • 40149106325 scopus 로고
    • Recent Advances in Density Functional Methods (World Scientific, Singapore), Pt..
    • M. E. Casida, Recent Advances in Density Functional Methods (World Scientific, Singapore, 1995), Pt..
    • (1995)
    • Casida, M.E.1
  • 7
    • 40149093114 scopus 로고    scopus 로고
    • in Density Functional Theory II (Springer, Heidelberg).
    • E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory II (Springer, Heidelberg, 1996).
    • (1996)
    • Gross, E.K.U.1    Dobson, J.F.2    Petersilka, M.3
  • 8
    • 0030218597 scopus 로고    scopus 로고
    • JPCHAX 0022-3654 10.1021/jp960669l.
    • W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp960669l 100, 12974 (1996).
    • (1996) J. Phys. Chem. , vol.100 , pp. 12974
    • Kohn, W.1    Becke, A.D.2    Parr, R.G.3
  • 9
    • 0000841587 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp972378y, ();, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp982441z 102, 7872 (1998);, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp011239k 105, 9211 (2001);, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2003.10.025 382, 203 (2003);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1926277 122, 224103 (2005);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403848 125, 201102 (2006);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2566637 126, 104102 (2007).
    • T. Bally and G. N. Sastry, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp972378y 101, 7923 (1997); B. Brada, P. C. Hiberty, and A. Savin, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp982441z 102, 7872 (1998); M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp011239k 105, 9211 (2001); D. J. Tozer, N. C. Handy, and A. J. Cohen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2003.10.025 382, 203 (2003); M. Lundberg and P. E. M. Siegbahn, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1926277 122, 224103 (2005); P. Mori-Sánchez, A. J. Cohen, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403848 125, 201102 (2006); A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2566637 126, 104102 (2007).
    • (1997) J. Phys. Chem. A , vol.101 , pp. 7923
    • Bally, T.1    Sastry, G.N.2    Brada, B.3    Hiberty, P.C.4    Savin, A.5    Grüning, M.6    Gritsenko, O.V.7    Van Gisbergen, S.J.A.8    Baerends, E.J.9    Tozer, D.J.10    Handy, N.C.11    Cohen, A.J.12    Lundberg, M.13    Siegbahn, P.E.M.14    Mori-Sánchez, P.15    Cohen, A.J.16    Yang, W.17    Ruzsinszky, A.18    Perdew, J.P.19    Csonka, G.I.20    more..
  • 10
    • 33646029966 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/j.cplett.2006.02.025.
    • A. D. Dutoi and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2006.02.025 422, 230 (2006).
    • (2006) Chem. Phys. Lett. , vol.422 , pp. 230
    • Dutoi, A.D.1    Head-Gordon, M.2
  • 12
    • 1642335199 scopus 로고    scopus 로고
    • JACSAT 0002-7863 10.1021/ja039556n.
    • A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja039556n 126, 4007 (2004).
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 4007
    • Dreuw, A.1    Head-Gordon, M.2
  • 14
    • 0000189651 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.464913.
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 15
    • 4444384571 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1774975.
    • A. D. Boese and J. M. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1774975 121, 3405 (2004).
    • (2004) J. Chem. Phys. , vol.121 , pp. 3405
    • Boese, A.D.1    Martin, J.M.L.2
  • 17
    • 4243553426 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.38.3098.
    • A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 18
    • 0345491105 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.37.785.
    • C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 19
    • 6944251055 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.46.618.
    • C. Møller and M. S. Plesset, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.46.618 46, 618 (1934).
    • (1934) Phys. Rev. , vol.46 , pp. 618
    • Møller, C.1    Plesset, M.S.2
  • 20
    • 0344718335 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.475007.
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475007 107, 8554 (1997).
    • (1997) J. Chem. Phys. , vol.107 , pp. 8554
    • Becke, A.D.1
  • 21
  • 24
    • 26044434852 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2061227.
    • T. W. Keal and D. J. Tozer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2061227 123, 121103 (2005).
    • (2005) J. Chem. Phys. , vol.123 , pp. 121103
    • Keal, T.W.1    Tozer, D.J.2
  • 26
    • 0035309319 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1347371.
    • A. D. Boese and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1347371 114, 5497 (2001).
    • (2001) J. Chem. Phys. , vol.114 , pp. 5497
    • Boese, A.D.1    Handy, N.C.2
  • 28
    • 0041378230 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1589733, ();, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1844493 122, 064101 (2005).
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1589733 119, 2972 (2003); A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1844493 122, 064101 (2005).
    • (2003) J. Chem. Phys. , vol.119 , pp. 2972
    • Becke, A.D.1    Becke, A.D.2
  • 29
    • 0001847092 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.14.36, ();, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.4371 26, 4371 (1982);, Mol. Eng. MOLEEV 0925-5125 10.1023/A:1008218128189 7, 27 (1997).
    • J. D. Talman and W. F. Shadwick, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.14.36 14, 36 (1976); V. Sahni, J. Gruenebaum, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.4371 26, 4371 (1982); T. Grabo, T. Kreibich, and E. K. U. Gross, Mol. Eng. MOLEEV 0925-5125 10.1023/A:1008218128189 7, 27 (1997).
    • (1976) Phys. Rev. A , vol.14 , pp. 36
    • Talman, J.D.1    Shadwick, W.F.2    Sahni, V.3    Gruenebaum, J.4    Perdew, J.P.5    Grabo, T.6    Kreibich, T.7    Gross, E.K.U.8
  • 30
    • 0003833812 scopus 로고
    • in Density Functional Methods in Physics, edited by R. M. Dreizler and J. d. Providencia (Plenum, New York),.
    • H. Stoll and A. Savin, in Density Functional Methods in Physics, edited by, R. M. Dreizler, and, J. d. Providencia, (Plenum, New York, 1985), p. 177.
    • (1985) , pp. 177
    • Stoll, H.1    Savin, A.2
  • 31
    • 0003849463 scopus 로고    scopus 로고
    • in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam)
    • A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996), pp. 327-357.
    • (1996) , pp. 327-357
    • Savin, A.1
  • 33
    • 22944466712 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1824896.
    • J. Toulouse, F. Colonna, and A. Savin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1824896 122, 014110 (2005).
    • (2005) J. Chem. Phys. , vol.122 , pp. 014110
    • Toulouse, J.1    Colonna, F.2    Savin, A.3
  • 39
    • 26444488147 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/j.cplett.2005.08.060.
    • I. C. Gerber and J. G. ngyán, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.08.060 415, 100 (2005).
    • (2005) Chem. Phys. Lett. , vol.415 , pp. 100
    • Gerber, I.C.1    Ngyán, J.G.2
  • 42
    • 33845753887 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2409292.
    • O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2409292 125, 234109 (2006).
    • (2006) J. Chem. Phys. , vol.125 , pp. 234109
    • Vydrov, O.A.1    Scuseria, G.E.2
  • 45
    • 0000328386 scopus 로고    scopus 로고
    • MOPHAM 0026-8976 10.1080/00268979650026037.
    • P. M. W. Gill, R. D. Adamson, and J. A. Pople, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979650026037 88, 1005 (1996).
    • (1996) Mol. Phys. , vol.88 , pp. 1005
    • Gill, P.M.W.1    Adamson, R.D.2    Pople, J.A.3
  • 46
    • 0000832926 scopus 로고    scopus 로고
    • JCCHDD 0192-8651 10.1002/(SICI)1096-987X(19990715)20:9<921::AID- JCC3>3.0.CO;2-K.
    • R. D. Adamson, J. P. Dombroski, and P. M. W. Gill, J. Comput. Chem. JCCHDD 0192-8651 10.1002/(SICI)1096-987X(19990715)20:9<921::AID-JCC3>3.0. CO;2-K 20, 921 (1999).
    • (1999) J. Comput. Chem. , vol.20 , pp. 921
    • Adamson, R.D.1    Dombroski, J.P.2    Gill, P.M.W.3
  • 47
    • 3142771297 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011.
    • T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011 393, 51 (2004).
    • (2004) Chem. Phys. Lett. , vol.393 , pp. 51
    • Yanai, T.1    Tew, D.P.2    Handy, N.C.3
  • 48
    • 33645898818 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.45.13244.
    • J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 49
    • 0000759292 scopus 로고
    • TCHAAM 0040-5744 10.1007/BF02399063, ();, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00551408 55, 29 (1980).
    • H. Stoll, C. M. E. Pavlidou, and H. Preuss, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF02399063 49, 143 (1978); H. Stoll, E. Golka, and H. Preuss, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00551408 55, 29 (1980).
    • (1978) Theor. Chim. Acta , vol.49 , pp. 143
    • Stoll, H.1    Pavlidou, C.M.E.2    Preuss, H.3    Stoll, H.4    Golka, E.5    Preuss, H.6
  • 60
  • 63
    • 84890021933 scopus 로고
    • MOPHAM 0026-8976 10.1080/00268977000101561.
    • S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977000101561 19, 553 (1970).
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
  • 66
    • 40149108923 scopus 로고    scopus 로고
    • Experimental values for Br atoms are taken from NIST-JANAF Thermochemical Tables, edited by M. W. Chase, Jr., fourth edition. The enthalpy of formation at 0 K for gaseous Br atom Δ Hf0 (0 K) =28.18 kcalmol, and the temperature correction (H298 - H0) =2.929 kcalmol.
    • Experimental values for Br atoms are taken from NIST-JANAF Thermochemical Tables, edited by, M. W. Chase, Jr., fourth edition (1998). The enthalpy of formation at 0 K for gaseous Br atom Δ Hf0 (0 K) =28.18 kcalmol, and the temperature correction (H298 - H0) =2.929 kcalmol.
    • (1998)
  • 67
    • 84947139439 scopus 로고
    • MOPHAM 0026-8976 10.1080/00268979300100651.
    • C. W. Murray, N. C. Handy, and G. J. Laming, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979300100651 78, 997 (1993).
    • (1993) Mol. Phys. , vol.78 , pp. 997
    • Murray, C.W.1    Handy, N.C.2    Laming, G.J.3
  • 68
    • 0001542106 scopus 로고    scopus 로고
    • ZZZZZZ 1064-5624, (), and references therein.
    • V. I. Lebedev and D. N. Laikov, Dokl. Math. ZZZZZZ 1064-5624 59, 477 (1999), and references therein.
    • (1999) Dokl. Math. , vol.59 , pp. 477
    • Lebedev, V.I.1    Laikov, D.N.2
  • 69
    • 22744441344 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp050536c.
    • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp050536c 109, 5656 (2005).
    • (2005) J. Phys. Chem. A , vol.109 , pp. 5656
    • Zhao, Y.1    Truhlar, D.G.2
  • 71
    • 0011042317 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1674078.
    • L. J. Schaad and W. V. Hicks, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1674078 53, 851 (1970).
    • (1970) J. Chem. Phys. , vol.53 , pp. 851
    • Schaad, L.J.1    Hicks, W.V.2
  • 72
    • 34548106889 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1891685.
    • J. Xie, B. Poirier, and G. I. Gellene, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1891685 122, 184310 (2005).
    • (2005) J. Chem. Phys. , vol.122 , pp. 184310
    • Xie, J.1    Poirier, B.2    Gellene, G.I.3
  • 74
    • 0842268410 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1621618.
    • A. Wüest and F. Merkt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1621618 120, 638 (2004).
    • (2004) J. Chem. Phys. , vol.120 , pp. 638
    • Wüest, A.1    Merkt, F.2
  • 75
    • 26144450583 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.23.5048.
    • J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 76
    • 0000122016 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.443164.
    • G. D. Purvis and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.443164 76, 1910 (1982).
    • (1982) J. Chem. Phys. , vol.76 , pp. 1910
    • Purvis, G.D.1    Bartlett, R.J.2
  • 78
    • 33846053175 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp066479k.
    • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp066479k 110, 13126 (2006).
    • (2006) J. Phys. Chem. A , vol.110 , pp. 13126
    • Zhao, Y.1    Truhlar, D.G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.