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Volumn 83, Issue 12, 2011, Pages

Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon

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EID: 79961056806     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.125208     Document Type: Article
Times cited : (24)

References (71)
  • 2
    • 2342628971 scopus 로고    scopus 로고
    • PRLTAO 0471-4452 10.1002/0471484237.ch5
    • A. J. Thakkar, Adv. Chem. Phys. PRLTAO 0471-4452 10.1002/0471484237.ch5 128, 303 (2004).
    • (2004) Adv. Chem. Phys. , vol.128 , pp. 303
    • Thakkar, A.J.1
  • 3
    • 33745771079 scopus 로고    scopus 로고
    • Exact Kohn-Sham versus Hartree-Fock in momentum space: Examples of two-fermion systems
    • DOI 10.1063/1.2212935
    • S. Ragot, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2212935 125, 014106 (2006). (Pubitemid 44025477)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.1 , pp. 014106
    • Ragot, S.1
  • 4
    • 17644367164 scopus 로고    scopus 로고
    • Moments of the electron momentum density: Requirements for ab initio and density functional theory calculations
    • DOI 10.1002/qua.20444
    • J. R. Hart and A. J. Thakkar, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20444 102, 673 (2005). (Pubitemid 40566737)
    • (2005) International Journal of Quantum Chemistry , vol.102 , Issue.5 SPEC. ISS. , pp. 673-683
    • Hart, J.R.1    Thakkar, A.J.2
  • 15
    • 0037096495 scopus 로고    scopus 로고
    • PRLTAO 1098-0121 10.1103/PhysRevB.65.235115
    • S. Ragot, J.-M. Gillet, and P. J. Becker, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.65.235115 65, 235115 (2002).
    • (2002) Phys. Rev. B , vol.65 , pp. 235115
    • Ragot, S.1    Gillet, J.-M.2    Becker, P.J.3
  • 23
    • 0001701339 scopus 로고
    • CHPLBC 0009-2614 10.1016/0009-2614(83)80703-9
    • P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(83)80703-9 100, 151 (1983).
    • (1983) Chem. Phys. Lett. , vol.100 , pp. 151
    • Pulay, P.1
  • 26
    • 50849141372 scopus 로고    scopus 로고
    • CHPLBC 1742-6588 10.1088/1742-6596/117/1/012007
    • S. Casassa, M. Halo, and L. Maschio, J. Phys. Conf. Series CHPLBC 1742-6588 10.1088/1742-6596/117/1/012007 117, 012007 (2008).
    • (2008) J. Phys. Conf. Series , vol.117 , pp. 012007
    • Casassa, S.1    Halo, M.2    Maschio, L.3
  • 37
    • 33746271391 scopus 로고    scopus 로고
    • On the prospective use of the one-electron density matrix as a test of the quality of post-Hartree-Fock schemes for crystals
    • DOI 10.1524/zpch.2006.220.7.913
    • C. Pisani, S. Casassa, and L. Maschio, Z. Phys. Chem. JCPSA6 0942-9352 10.1524/zpch.2006.220.7.913 220, 913 (2006). (Pubitemid 44105594)
    • (2006) Zeitschrift fur Physikalische Chemie , vol.220 , Issue.7 , pp. 913-926
    • Pisani, C.1    Casassa, S.2    Maschio, L.3
  • 38
    • 0009447614 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.151.615
    • J. C. Erskine and J. D. McGervey, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.151.615 151, 615 (1966).
    • (1966) Phys. Rev. , vol.151 , pp. 615
    • Erskine, J.C.1    McGervey, J.D.2
  • 39
    • 0000666119 scopus 로고
    • PHRVAO 1098-0121 10.1103/PhysRevB.6.4596
    • W. A. Reed and P. Eisenberger, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.6.4596 6, 4596 (1972).
    • (1972) Phys. Rev. B , vol.6 , pp. 4596
    • Reed, W.A.1    Eisenberger, P.2
  • 40
    • 0009415851 scopus 로고
    • CMPHC2 0301-0104 10.1016/0301-0104(81)85166-X
    • P. Pattison, N. K. Hansen, and J. R. Schneider, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(81)85166-X 59, 231 (1981).
    • (1981) Chem. Phys. , vol.59 , pp. 231
    • Pattison, P.1    Hansen, N.K.2    Schneider, J.R.3
  • 43
    • 36049060136 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.171.399
    • D. Stroud and H. Ehrenreich, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.171.399 171, 399 (1968).
    • (1968) Phys. Rev. , vol.171 , pp. 399
    • Stroud, D.1    Ehrenreich, H.2
  • 44
    • 0242669443 scopus 로고
    • JPSOAW 0022-3719 10.1088/0022-3719/10/2/006
    • A. Seth and D. E. Ellis, J. Phys. C Solid State Phys. JPSOAW 0022-3719 10.1088/0022-3719/10/2/006 10, 181 (1977).
    • (1977) J. Phys. C Solid State Phys. , vol.10 , pp. 181
    • Seth, A.1    Ellis, D.E.2
  • 45
    • 0006226220 scopus 로고
    • JPSOAW 1098-0121 10.1103/PhysRevB.15.3039
    • F. M. Mueller, Phys. Rev. B JPSOAW 1098-0121 10.1103/PhysRevB.15.3039 15, 3039 (1977).
    • (1977) Phys. Rev. B , vol.15 , pp. 3039
    • Mueller, F.M.1
  • 48
    • 4243990761 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.80.4253
    • B. Králik, P. Delaney, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4253 80, 4253 (1998).
    • (1998) Phys. Rev. Lett. , vol.80 , pp. 4253
    • Králik, B.1    Delaney, P.2    Louie, S.G.3
  • 49
    • 27644561847 scopus 로고    scopus 로고
    • APCPCS 0094-243X 10.1063/1.1757941
    • M. Itou and Y. Sakurai, AIP Conf. Proc. APCPCS 0094-243X 10.1063/1.1757941 705, 901 (2004).
    • (2004) AIP Conf. Proc. , vol.705 , pp. 901
    • Itou, M.1    Sakurai, Y.2
  • 50
    • 9544250407 scopus 로고    scopus 로고
    • JPCSAW 0022-3697 10.1016/j.jpcs.2004.08.020
    • Y. Sakurai and M. Itou, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/j.jpcs.2004.08.020 65, 2061 (2004).
    • (2004) J. Phys. Chem. Solids , vol.65 , pp. 2061
    • Sakurai, Y.1    Itou, M.2
  • 51
    • 0001319989 scopus 로고
    • JUPSAU 0031-9015 10.1143/JPSJ.56.2477
    • N. Sakai, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.56.2477 56, 2477 (1987).
    • (1987) J. Phys. Soc. Jpn. , vol.56 , pp. 2477
    • Sakai, N.1
  • 52
    • 26144450583 scopus 로고
    • JUPSAU 1098-0121 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B JUPSAU 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 53
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 54
    • 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
  • 55
    • 36149009855 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.52.191
    • G. H. Wannier, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.52.191 52, 191 (1937).
    • (1937) Phys. Rev. , vol.52 , pp. 191
    • Wannier, G.H.1
  • 56
    • 0035578254 scopus 로고    scopus 로고
    • A general method to obtain well localized wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
    • DOI 10.1063/1.1415745
    • C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1415745 115, 9708 (2001). (Pubitemid 33147331)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.21 , pp. 9708-9719
    • Zicovich-Wilson, C.M.1    Dovesi, R.2    Saunders, V.R.3
  • 57
    • 33747824373 scopus 로고    scopus 로고
    • Symmetry-adapted localized wannier functions suitable for periodic local correlation methods
    • DOI 10.1007/s00214-006-0119-z
    • S. Casassa, C. M. Zicovich-Wilson, and C. Pisani, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0119-z 116, 726 (2006). (Pubitemid 44286552)
    • (2006) Theoretical Chemistry Accounts , vol.116 , Issue.4-5 , pp. 726-733
    • Casassa, S.1    Zicovich-Wilson, C.M.2    Pisani, C.3
  • 58
    • 34250126673 scopus 로고
    • TCHAAM 0040-5744 10.1007/BF00526697
    • P. Pulay and S. Saebø, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00526697 69, 357 (1986).
    • (1986) Theor. Chim. Acta , vol.69 , pp. 357
    • Pulay, P.1    Saebø, S.2
  • 59
    • 49249134707 scopus 로고    scopus 로고
    • TCHAAM 1098-0121 10.1103/PhysRevB.78.073102
    • L. Maschio and D. Usvyat, Phys. Rev. B TCHAAM 1098-0121 10.1103/PhysRevB.78.073102 78, 073102 (2008).
    • (2008) Phys. Rev. B , vol.78 , pp. 073102
    • Maschio, L.1    Usvyat, D.2
  • 62
    • 0348215956 scopus 로고
    • EPJAFV 1434-6001 10.1007/BF01375457
    • E. A. Hylleraas, Z. Phys. EPJAFV 1434-6001 10.1007/BF01375457 54, 347 (1929).
    • (1929) Z. Phys. , vol.54 , pp. 347
    • Hylleraas, E.A.1
  • 63
    • 0000600475 scopus 로고
    • TCHAAM 0040-5744 10.1007/BF00527669
    • W. Kutzelnigg, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00527669 68, 445 (1985).
    • (1985) Theor. Chim. Acta , vol.68 , pp. 445
    • Kutzelnigg, W.1
  • 65
    • 50849121407 scopus 로고    scopus 로고
    • TCHAAM 1742-6588 10.1088/1742-6596/117/1/012027
    • D. Usvyat and M. Schütz, J. Phys. Conf. Ser. TCHAAM 1742-6588 10.1088/1742-6596/117/1/012027 117, 012027 (2008).
    • (2008) J. Phys. Conf. Ser. , vol.117 , pp. 012027
    • Usvyat, D.1    Schütz, M.2
  • 67
    • 0000373936 scopus 로고
    • CMPHC2 0301-0104 10.1016/0301-0104(81)80319-9
    • A. J. Thakkar, A. M. Simas, and V. H. S. Jr., Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(81)80319-9 63, 175 (1981).
    • (1981) Chem. Phys. , vol.63 , pp. 175
    • Thakkar, A.J.1    Simas, A.M.2    S Jr., V.H.3
  • 68
    • 84914336971 scopus 로고
    • ADPHAH 0001-8732 10.1080/00018737100101291
    • M. Cooper, Adv. Phys. ADPHAH 0001-8732 10.1080/00018737100101291 20, 453 (1971).
    • (1971) Adv. Phys. , vol.20 , pp. 453
    • Cooper, M.1
  • 69
    • 0001516126 scopus 로고
    • ADPHAH 1098-0121 10.1103/PhysRevB.47.9385
    • Z. W. Lu, A. Zunger, and M. Deutsch, Phys. Rev. B ADPHAH 1098-0121 10.1103/PhysRevB.47.9385 47, 9385 (1993).
    • (1993) Phys. Rev. B , vol.47 , pp. 9385
    • Lu, Z.W.1    Zunger, A.2    Deutsch, M.3
  • 70
    • 0031996001 scopus 로고    scopus 로고
    • SSCOA4 0038-1098 10.1016/S0038-1098(97)10112-0
    • S. B. Dugdale and T. Jarlborg, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(97)10112-0 105, 283 (1998).
    • (1998) Solid State Commun. , vol.105 , pp. 283
    • Dugdale, S.B.1    Jarlborg, T.2


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