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Volumn 131, Issue 12, 2009, Pages

Robust and efficient density fitting

Author keywords

[No Author keywords available]

Indexed keywords

AUXILIARY FUNCTIONS; BENCHMARK CALCULATIONS; COMPUTATIONAL PERFORMANCE; DENSITY FITTING; DIRECT APPROACH; INHOMOGENEOUS SYSTEM; PARALLEL IMPLEMENTATIONS; PRECONDITIONERS; QUASI-NEWTON;

EID: 70349624436     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3216476     Document Type: Article
Times cited : (26)

References (55)
  • 2
    • 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
  • 3
    • 36849099978 scopus 로고
    • 0021-9606,. 10.1063/1.1679012
    • J. L. Whitten, J. Chem. Phys. 0021-9606 58, 4496 (1973). 10.1063/1.1679012
    • (1973) J. Chem. Phys. , vol.58 , pp. 4496
    • Whitten, J.L.1
  • 4
    • 0038023343 scopus 로고
    • 0301-0104,. 10.1016/0301-0104(73)80059-X
    • E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 0301-0104 2, 41 (1973). 10.1016/0301-0104(73)80059-X
    • (1973) Chem. Phys. , vol.2 , pp. 41
    • Baerends, E.J.1    Ellis, D.E.2    Ros, P.3
  • 5
    • 0001020259 scopus 로고
    • 0021-9606,. 10.1063/1.430555
    • H. Sambe and R. H. Felton, J. Chem. Phys. 0021-9606 62, 1122 (1975). 10.1063/1.430555
    • (1975) J. Chem. Phys. , vol.62 , pp. 1122
    • Sambe, H.1    Felton, R.H.2
  • 7
    • 0034623272 scopus 로고    scopus 로고
    • 0166-1280,. 10.1016/S0166-1280(00)00528-5
    • B. I. Dunlap, J. Mol. Struct.: THEOCHEM 0166-1280 529, 37 (2000). 10.1016/S0166-1280(00)00528-5
    • (2000) J. Mol. Struct.: THEOCHEM , vol.529 , pp. 37
    • Dunlap, B.I.1
  • 9
    • 0000309283 scopus 로고
    • 0021-9606,. 10.1063/1.458520
    • R. Fournier, J. Chem. Phys. 0021-9606 92, 5422 (1990). 10.1063/1.458520
    • (1990) J. Chem. Phys. , vol.92 , pp. 5422
    • Fournier, R.1
  • 11
    • 0002085642 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.25.88
    • J. W. Mintmire and B. I. Dunlap, Phys. Rev. A 1050-2947 25, 88 (1982). 10.1103/PhysRevA.25.88
    • (1982) Phys. Rev. A , vol.25 , pp. 88
    • Mintmire, J.W.1    Dunlap, B.I.2
  • 14
    • 0031578979 scopus 로고    scopus 로고
    • 0009-2614,. 10.1016/S0009-2614(97)01206-2
    • D. N. Laikov, Chem. Phys. Lett. 0009-2614 281, 151 (1997). 10.1016/S0009-2614(97)01206-2
    • (1997) Chem. Phys. Lett. , vol.281 , pp. 151
    • Laikov, D.N.1
  • 19
    • 31544481205 scopus 로고    scopus 로고
    • The limitations of Slater's element-dependent exchange functional from analytic density-functional theory
    • DOI 10.1063/1.2161176, 044107
    • R. R. Zope and B. I. Dunlap, J. Chem. Phys. 0021-9606 124, 044107 (2006). 10.1063/1.2161176 (Pubitemid 43166305)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.4 , pp. 1-13
    • Zope, R.R.1    Dunlap, B.I.2
  • 21
    • 39349086057 scopus 로고    scopus 로고
    • Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models
    • DOI 10.1063/1.2786995
    • V. Dominguez-Soria, P. Calaminici, and A. Goursot, J. Chem. Phys. 0021-9606 127, 154710 (2007). 10.1063/1.2786995 (Pubitemid 351260799)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.15 , pp. 154710
    • Dominguez-Soria, V.D.1    Calaminici, P.2    Goursot, A.3
  • 23
    • 33750181960 scopus 로고
    • 0096-8250,. 10.1103/PhysRev.126.1028
    • R. McWeeny, Phys. Rev. 0096-8250 126, 1028 (1962). 10.1103/PhysRev.126. 1028
    • (1962) Phys. Rev. , vol.126 , pp. 1028
    • McWeeny, R.1
  • 27
    • 58149216379 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.3042143
    • B. I. Dunlap, J. Chem. Phys. 0021-9606 129, 244109 (2008). 10.1063/1.3042143
    • (2008) J. Chem. Phys. , vol.129 , pp. 244109
    • Dunlap, B.I.1
  • 29
    • 0030581008 scopus 로고    scopus 로고
    • Linear scaling for the charge density fitting procedure of the linear combination of Gaussian-type orbitals density functional method
    • DOI 10.1016/0009-2614(96)00490-3, PII S0009261496004903
    • R. T. Gallant and A. St.-Amant, Chem. Phys. Lett. 0009-2614 256, 569 (1996). 10.1016/0009-2614(96)00490-3 (Pubitemid 126161446)
    • (1996) Chemical Physics Letters , vol.256 , Issue.6 , pp. 569-574
    • Gallant, R.T.1    St-Amant, A.2
  • 35
    • 0034345411 scopus 로고    scopus 로고
    • 1052-6234,. 10.1137/S1052623497327854
    • J. L. Morales and J. Nocedal, SIAM J. Optim. 1052-6234 10, 1079 (2000). 10.1137/S1052623497327854
    • (2000) SIAM J. Optim. , vol.10 , pp. 1079
    • Morales, J.L.1    Nocedal, J.2
  • 36
    • 0001766980 scopus 로고    scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.53.3007
    • J. C. Boettger and S. B. Trickey, Phys. Rev. B 0163-1829 53, 3007 (1996). 10.1103/PhysRevB.53.3007
    • (1996) Phys. Rev. B , vol.53 , pp. 3007
    • Boettger, J.C.1    Trickey, S.B.2
  • 37
    • 0038270502 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.1571519
    • A. M. Köster, J. Chem. Phys. 0021-9606 118, 9943 (2003). 10.1063/1.1571519
    • (2003) J. Chem. Phys. , vol.118 , pp. 9943
    • Köster, A.M.1
  • 40
    • 84964389892 scopus 로고
    • 1052-6234,. 10.1137/0801001
    • W. C. Davidon, SIAM J. Optim. 1052-6234 1, 1 (1991). 10.1137/0801001
    • (1991) SIAM J. Optim. , vol.1 , pp. 1
    • Davidon, W.C.1
  • 42
    • 77958398767 scopus 로고
    • 0020-2932,. 10.1093/imamat/6.1.76
    • C. G. Broyden, J. Inst. Math. Appl. 0020-2932 6, 76 (1970). 10.1093/imamat/6.1.76
    • (1970) J. Inst. Math. Appl. , vol.6 , pp. 76
    • Broyden, C.G.1
  • 43
    • 0014825610 scopus 로고
    • 0010-4620,. 10.1093/comjnl/13.3.317
    • R. Fletcher, Comput. J. 0010-4620 13, 317 (1970). 10.1093/comjnl/13.3.317
    • (1970) Comput. J. , vol.13 , pp. 317
    • Fletcher, R.1
  • 44
    • 84966251980 scopus 로고
    • 0025-5718,. 10.2307/2004873
    • D. Goldfarb, Math. Comput. 0025-5718 24, 23 (1970). 10.2307/2004873
    • (1970) Math. Comput. , vol.24 , pp. 23
    • Goldfarb, D.1
  • 45
    • 84968497764 scopus 로고
    • 0025-5718,. 10.2307/2004840
    • D. F. Shanno, Math. Comput. 0025-5718 24, 647 (1970). 10.2307/2004840
    • (1970) Math. Comput. , vol.24 , pp. 647
    • Shanno, D.F.1
  • 49
    • 84959186380 scopus 로고
    • 0068-6735,. 10.1017/S0305004100016108
    • P. A. M. Dirac, Proc. Cambridge Philos. Soc. 0068-6735 26, 376 (1930). 10.1017/S0305004100016108
    • (1930) Proc. Cambridge Philos. Soc. , vol.26 , pp. 376
    • Dirac, P.A.M.1
  • 53


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