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Volumn 131, Issue 4, 2009, Pages

Correlation-induced corrections to the band structure of boron nitride: A wave-function-based approach

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BAND GAPS; CHARGE RELAXATION; ELECTRONIC BAND STRUCTURE; FINITE CLUSTERS; HAMILTONIAN APPROACH; HARTREE-FOCK; LOCAL CHARGE; NEAREST-NEIGHBORS; PERIODIC HARTREE-FOCK; POLARIZATION EFFECT; SOFT X-RAY; SYSTEMATIC STUDY; THEORETICAL FRAMEWORK; WANNIER FUNCTIONS; ZINC-BLENDE;

EID: 68249135480     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3177010     Document Type: Article
Times cited : (13)

References (120)
  • 1
    • 10644250257 scopus 로고
    • 0096-8250,. 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 0096-8250 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 0042113153 scopus 로고
    • 0096-8250,. 10.1103/PhysRev.140.A1133
    • W. Kohn and L. Sham, Phys. Rev. 0096-8250 140, B1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.2
  • 3
    • 84956767824 scopus 로고
    • 0068-6735, () 10.1017/S0305004100011919;, Z. Phys. 0044-3328 61, 126 (1930). 10.1007/BF01340294
    • D. R. Hartree, Proc. Cambridge Philos. Soc. 0068-6735 24, 89 (1928) 10.1017/S0305004100011919; V. Fock, Z. Phys. 0044-3328 61, 126 (1930). 10.1007/BF01340294
    • (1928) Proc. Cambridge Philos. Soc. , vol.24 , pp. 89
    • Hartree, D.R.1    Fock, V.2
  • 4
    • 3743107459 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.471545
    • J. -Q. Sun and R. J. Bartlett, J. Chem. Phys. 0021-9606 104, 8553 (1996). 10.1063/1.471545
    • (1996) J. Chem. Phys. , vol.104 , pp. 8553
    • Sun, J.-Q.1    Bartlett, R.J.2
  • 8
    • 0040319028 scopus 로고
    • 0021-9606,. 10.1063/1.470521
    • K. Fink and V. Staemmler, J. Chem. Phys. 0021-9606 103, 2603 (1995). 10.1063/1.470521
    • (1995) J. Chem. Phys. , vol.103 , pp. 2603
    • Fink, K.1    Staemmler, V.2
  • 10
    • 5844422302 scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.46.6700
    • H. Stoll, Phys. Rev. B 0163-1829 46, 6700 (1992). 10.1103/PhysRevB.46. 6700
    • (1992) Phys. Rev. B , vol.46 , pp. 6700
    • Stoll, H.1
  • 12
    • 0040454805 scopus 로고    scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.55.13588
    • J. Gräfenstein, H. Stoll, and P. Fulde, Phys. Rev. B 0163-1829 55, 13588 (1997). 10.1103/PhysRevB.55.13588
    • (1997) Phys. Rev. B , vol.55 , pp. 13588
    • Gräfenstein, J.1    Stoll, H.2    Fulde, P.3
  • 13
    • 0000477838 scopus 로고    scopus 로고
    • 0009-2614,. 10.1016/S0009-2614(00)00137-8
    • M. Albrecht, P. Fulde, and H. Stoll, Chem. Phys. Lett. 0009-2614 319, 355 (2000). 10.1016/S0009-2614(00)00137-8
    • (2000) Chem. Phys. Lett. , vol.319 , pp. 355
    • Albrecht, M.1    Fulde, P.2    Stoll, H.3
  • 14
    • 33747853161 scopus 로고    scopus 로고
    • A smplified method for the computation of correlation effects on the band structure of semiconductors
    • DOI 10.1007/s00214-006-0091-7
    • U. Birkenheuer, P. Fulde, and H. Stoll, Theor. Chem. Acc. 1432-881X 116, 398 (2006). 10.1007/s00214-006-0091-7 (Pubitemid 44286520)
    • (2006) Theoretical Chemistry Accounts , vol.116 , Issue.4-5 , pp. 398-403
    • Birkenheuer, U.1    Fulde, P.2    Stoll, H.3
  • 16
    • 0036574394 scopus 로고    scopus 로고
    • Wavefunction methods in electronic-structure theory of solids
    • DOI 10.1080/00018730110116371
    • P. Fulde, Adv. Phys. 0001-8732 51, 909 (2002). 10.1080/00018730110116371 (Pubitemid 34586321)
    • (2002) Advances in Physics , vol.51 , Issue.3 , pp. 909-948
    • Fulde, P.1
  • 18
    • 0036470325 scopus 로고    scopus 로고
    • Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials
    • DOI 10.1063/1.1430255
    • D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 0021-9606 116, 1760 (2002). 10.1063/1.1430255 (Pubitemid 34159892)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.5 , pp. 1760-1772
    • Chong, D.P.1    Gritsenko, O.V.2    Baerends, E.J.3
  • 20
    • 0000058492 scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.18.7165
    • J. F. Janak, Phys. Rev. B 0163-1829 18, 7165 (1978). 10.1103/PhysRevB.18. 7165
    • (1978) Phys. Rev. B , vol.18 , pp. 7165
    • Janak, J.F.1
  • 22
    • 0012597289 scopus 로고
    • 0031-9007,. 10.1103/PhysRevLett.52.997
    • E. Runge and E. K. U. Gross, Phys. Rev. Lett. 0031-9007 52, 997 (1984). 10.1103/PhysRevLett.52.997
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 997
    • Runge, E.1    Gross, E.K.U.2
  • 24
    • 3343014339 scopus 로고    scopus 로고
    • 0031-9007, () 10.1103/PhysRevLett.77.2037;, Phys. Rev. A 1050-2947 38, 1149 (1988). 10.1103/PhysRevA.38.1149
    • G. Vignale and W. Kohn, Phys. Rev. Lett. 0031-9007 77, 2037 (1996) 10.1103/PhysRevLett.77.2037; S. K. Ghosh and A. K. Dhara, Phys. Rev. A 1050-2947 38, 1149 (1988). 10.1103/PhysRevA.38.1149
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 2037
    • Vignale, G.1    Kohn, W.2    Ghosh, S.K.3    Dhara, A.K.4
  • 28
    • 0009152286 scopus 로고    scopus 로고
    • 0020-7608,. 10.1002/(SICI)1097-461X(2000)76:3<385::AID-QUA7>3.0. CO;2-H
    • P. Fulde, Int. J. Quantum Chem. 0020-7608 76, 385 (2000). 10.1002/(SICI)1097-461X(2000)76:3<385::AID-QUA7>3.0.CO;2-H
    • (2000) Int. J. Quantum Chem. , vol.76 , pp. 385
    • Fulde, P.1
  • 29
    • 0001847092 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.14.36
    • J. D. Talman and W. F. Shadwick, Phys. Rev. A 1050-2947 14, 36 (1976). 10.1103/PhysRevA.14.36
    • (1976) Phys. Rev. A , vol.14 , pp. 36
    • Talman, J.D.1    Shadwick, W.F.2
  • 31
    • 0345602036 scopus 로고    scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.68.035103
    • S. Kümmel and J. P. Perdew, Phys. Rev. B 0163-1829 68, 035103 (2003). 10.1103/PhysRevB.68.035103
    • (2003) Phys. Rev. B , vol.68 , pp. 035103
    • Kümmel, S.1    Perdew, J.P.2
  • 33
    • 36149016819 scopus 로고
    • 0096-8250,. 10.1103/PhysRev.139.A796
    • L. Hedin, Phys. Rev. 0096-8250 139, A796 (1965). 10.1103/PhysRev.139.A796
    • (1965) Phys. Rev. , vol.139 , pp. 796
    • Hedin, L.1
  • 35
    • 0037182182 scopus 로고    scopus 로고
    • Why are insulators insulating and metals conducting?
    • DOI 10.1088/0953-8984/14/20/201, PII S0953898402234578
    • R. Resta, J. Phys.: Condens. Matter 0953-8984 14, R625 (2002). 10.1088/0953-8984/14/20/201 (Pubitemid 34586277)
    • (2002) Journal of Physics Condensed Matter , vol.14 , Issue.20
    • Resta, R.1
  • 36
    • 0001460531 scopus 로고    scopus 로고
    • 0020-7608,. 10.1002/(SICI)1097-461X(1999)75:4/5<599::AID-QUA25>3.0. CO;2-8
    • R. Resta, Int. J. Quantum Chem. 0020-7608 75, 599 (1999). 10.1002/(SICI)1097-461X(1999)75:4/5<599::AID-QUA25>3.0.CO;2-8
    • (1999) Int. J. Quantum Chem. , vol.75 , pp. 599
    • Resta, R.1
  • 37
    • 0001462282 scopus 로고    scopus 로고
    • 0031-9007,. 10.1103/PhysRevLett.80.1800
    • R. Resta, Phys. Rev. Lett. 0031-9007 80, 1800 (1998). 10.1103/PhysRevLett.80.1800
    • (1998) Phys. Rev. Lett. , vol.80 , pp. 1800
    • Resta, R.1
  • 38
    • 0003972033 scopus 로고    scopus 로고
    • 0370-1573,. 10.1016/S0370-1573(98)00087-8
    • J. J. Ladik, Phys. Rep. 0370-1573 313, 171 (1999). 10.1016/S0370-1573(98) 00087-8
    • (1999) Phys. Rep. , vol.313 , pp. 171
    • Ladik, J.J.1
  • 39
    • 0032529890 scopus 로고    scopus 로고
    • Analytical energy gradients in second-order Møller-Plesset perturbation theory for extended systems
    • DOI 10.1063/1.477020, PII S0021960698305358
    • S. Hirata and S. Iwata, J. Chem. Phys. 0021-9606 109, 4147 (1998). 10.1063/1.477020 (Pubitemid 128678626)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.11 , pp. 4147-4155
    • Hirata, S.1    Iwata, S.2
  • 40
    • 0000500920 scopus 로고    scopus 로고
    • On the perturbative estimates of the correlation energy from localized orbitals in periodic systems
    • DOI 10.1063/1.477385, PII S0021960698305413
    • P. Reinhardt and J. P. Malrieu, J. Chem. Phys. 0021-9606 109, 7632 (1998). 10.1063/1.477385 (Pubitemid 128674430)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.17 , pp. 7632-7643
    • Reinhardt, P.1    Malrieu, J.-P.2
  • 41
    • 4243690324 scopus 로고    scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.56.12847
    • N. Marzari and D. Vanderbilt, Phys. Rev. B 0163-1829 56, 12847 (1997). 10.1103/PhysRevB.56.12847
    • (1997) Phys. Rev. B , vol.56 , pp. 12847
    • Marzari, N.1    Vanderbilt, D.2
  • 42
    • 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. 0021-9606 115, 9708 (2001). 10.1063/1.1415745 (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
  • 44
    • 7544236830 scopus 로고
    • 0034-6861, () 10.1103/RevModPhys.35.457;, J. Chem. Phys. 0021-9606 43, S97 (1965). 10.1063/1.1701520
    • C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 0034-6861 35, 457 (1963) 10.1103/RevModPhys.35.457; C. Edmiston and K. Ruedenberg, J. Chem. Phys. 0021-9606 43, S97 (1965). 10.1063/1.1701520
    • (1963) Rev. Mod. Phys. , vol.35 , pp. 457
    • Edmiston, C.1    Ruedenberg, K.2    Edmiston, C.3    Ruedenberg, K.4
  • 45
    • 3042691933 scopus 로고
    • 0034-6861, () 10.1103/RevModPhys.32.300;, Rev. Mod. Phys. 0034-6861 32, 296 (1960). 10.1103/RevModPhys.32.296
    • J. M. Foster and S. F. Boys, Rev. Mod. Phys. 0034-6861 32, 300 (1960) 10.1103/RevModPhys.32.300; S. F. Boys, Rev. Mod. Phys. 0034-6861 32, 296 (1960). 10.1103/RevModPhys.32.296
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 300
    • Foster, J.M.1    Boys, S.F.2    Boys, S.F.3
  • 46
    • 0001701339 scopus 로고
    • 0009-2614, () 10.1016/0009-2614(83)80703-9;, Chem. Phys. Lett. 0009-2614 113, 13 (1985). 10.1016/0009-2614(85)85003-X
    • P. Pulay, Chem. Phys. Lett. 0009-2614 100, 151 (1983) 10.1016/0009-2614(83)80703-9; S. Saebø and P. Pulay, Chem. Phys. Lett. 0009-2614 113, 13 (1985). 10.1016/0009-2614(85)85003-X
    • (1983) Chem. Phys. Lett. , vol.100 , pp. 151
    • Pulay, P.1    Saebø, S.2    Pulay, P.3
  • 47
    • 0642334159 scopus 로고
    • 0163-1829, () 10.1103/PhysRevB.28.5977;, Phys. Rev. B 0163-1829 29, 1870 (1984). 10.1103/PhysRevB.29.1870
    • S. Horsch, P. Horsch, and P. Fulde, Phys. Rev. B 0163-1829 28, 5977 (1983) 10.1103/PhysRevB.28.5977; S. Horsch, P. Horsch, and P. Fulde, Phys. Rev. B 0163-1829 29, 1870 (1984). 10.1103/PhysRevB.29.1870
    • (1983) Phys. Rev. B , vol.28 , pp. 5977
    • Horsch, S.1    Horsch, P.2    Fulde, P.3    Horsch, S.4    Horsch, P.5    Fulde, P.6
  • 49
    • 10944245494 scopus 로고    scopus 로고
    • Multireference configuration interaction treatment of excited-state electron correlation in periodic systems: The band structure of trans-polyacetylene
    • DOI 10.1016/j.cplett.2004.10.004, PII S0009261404015623
    • V. Bezugly and U. Birkenheuer, Chem. Phys. Lett. 0009-2614 399, 57 (2004). 10.1016/j.cplett.2004.10.004 (Pubitemid 40017579)
    • (2004) Chemical Physics Letters , vol.399 , Issue.1-3 , pp. 57-61
    • Bezugly, V.1    Birkenheuer, U.2
  • 52
    • 0000179004 scopus 로고
    • 0021-9606,. 10.1063/1.440693
    • G. Stollhoff and P. Fulde, J. Chem. Phys. 0021-9606 73, 4548 (1980). 10.1063/1.440693
    • (1980) J. Chem. Phys. , vol.73 , pp. 4548
    • Stollhoff, G.1    Fulde, P.2
  • 53
    • 34250126673 scopus 로고
    • 0040-5744,. 10.1007/BF00526697
    • P. Pulay and S. Saebø, Theor. Chim. Acta 0040-5744 69, 357 (1986). 10.1007/BF00526697
    • (1986) Theor. Chim. Acta , vol.69 , pp. 357
    • Pulay, P.1    Saebø, S.2
  • 54
    • 36549103461 scopus 로고
    • 0021-9606,. 10.1063/1.452293
    • S. Saebø and P. Pulay, J. Chem. Phys. 0021-9606 86, 914 (1987). 10.1063/1.452293
    • (1987) J. Chem. Phys. , vol.86 , pp. 914
    • Saebø, S.1    Pulay, P.2
  • 55
    • 0035448690 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.1389291
    • S. Saebø and P. Pulay, J. Chem. Phys. 0021-9606 115, 3975 (2001). 10.1063/1.1389291
    • (2001) J. Chem. Phys. , vol.115 , pp. 3975
    • Saebø, S.1    Pulay, P.2
  • 57
    • 17044418459 scopus 로고
    • 0009-2614,. 10.1016/0009-2614(92)85587-Z
    • H. Stoll, Chem. Phys. Lett. 0009-2614 191, 548 (1992). 10.1016/0009-2614(92)85587-Z
    • (1992) Chem. Phys. Lett. , vol.191 , pp. 548
    • Stoll, H.1
  • 58
    • 33645580725 scopus 로고    scopus 로고
    • For a review, see, 0370-1573,. 10.1016/j.physre2006.01.003
    • For a review, see B. Paulus, Phys. Rep. 0370-1573 428, 1 (2006). 10.1016/j.physrep.2006.01.003
    • (2006) Phys. Rep. , vol.428 , pp. 1
    • Paulus, B.1
  • 59
    • 34547236881 scopus 로고    scopus 로고
    • Frozen local hole approximation
    • DOI 10.1063/1.2192503
    • E. Pahl and U. Birkenheuer, J. Chem. Phys. 0021-9606 124, 214101 (2006). 10.1063/1.2192503 (Pubitemid 43877794)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.21 , pp. 214101
    • Pahl, E.1    Birkenheuer, U.2
  • 60
    • 0000918440 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.481372
    • S. Hirata and R. J. Bartlett, J. Chem. Phys. 0021-9606 112, 7339 (2000). 10.1063/1.481372
    • (2000) J. Chem. Phys. , vol.112 , pp. 7339
    • Hirata, S.1    Bartlett, R.J.2
  • 61
    • 4344612819 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.1769361
    • R. Pino and G. E. Scuseria, J. Chem. Phys. 0021-9606 121, 2553 (2004). 10.1063/1.1769361
    • (2004) J. Chem. Phys. , vol.121 , pp. 2553
    • Pino, R.1    Scuseria, G.E.2
  • 63
    • 0036856648 scopus 로고    scopus 로고
    • 0370-1972,. 10.1002/1521-3951(200211)234:1<313::AID-PSSB313>3.0. CO;2-6
    • M. Albrecht and P. Fulde, Phys. Status Solidi B 0370-1972 234, 313 (2002). 10.1002/1521-3951(200211)234:1<313::AID-PSSB313>3.0.CO;2-6
    • (2002) Phys. Status Solidi B , vol.234 , pp. 313
    • Albrecht, M.1    Fulde, P.2
  • 64
    • 0036103220 scopus 로고    scopus 로고
    • Local-orbital-based correlated ab initio band structure calculations in insulating solids: LiF
    • DOI 10.1007/s00214-001-0305-y
    • M. Albrecht, Theor. Chem. Acc. 1432-881X 107, 71 (2002). 10.1007/s00214-001-0305-y (Pubitemid 40835027)
    • (2002) Theoretical Chemistry Accounts , vol.107 , Issue.2 , pp. 71-79
    • Albrecht, M.1
  • 65
    • 26444535662 scopus 로고    scopus 로고
    • Method of increments for excitations in correlated electron systems
    • DOI 10.1007/s00214-005-0682-8
    • P. Fulde, Theor. Chem. Acc. 1432-881X 114, 255 (2005). 10.1007/s00214-005-0682-8 (Pubitemid 41429432)
    • (2005) Theoretical Chemistry Accounts , vol.114 , Issue.4-5 , pp. 255-258
    • Fulde, P.1
  • 66
    • 33845334833 scopus 로고    scopus 로고
    • Infrared reflectance spectrum of BN calculated from first principles
    • DOI 10.1016/j.ssc.2006.10.040, PII S0038109806009719
    • Y. Cai, L. Zhang, Q. Zeng, L. Cheng, and Y. Xu, Solid State Commun. 0038-1098 141, 262 (2007). 10.1016/j.ssc.2006.10.040 (Pubitemid 44879556)
    • (2007) Solid State Communications , vol.141 , Issue.5 , pp. 262-266
    • Cai, Y.1    Zhang, L.2    Zeng, Q.3    Cheng, L.4    Xu, Y.5
  • 67
    • 0742275599 scopus 로고
    • 0022-3697,. 10.1016/0022-3697(68)90237-0
    • V. A. Fomichev and M. A. Rumsh, J. Phys. Chem. Solids 0022-3697 29, 1015 (1968). 10.1016/0022-3697(68)90237-0
    • (1968) J. Phys. Chem. Solids , vol.29 , pp. 1015
    • Fomichev, V.A.1    Rumsh, M.A.2
  • 69
    • 0016037592 scopus 로고
    • 0038-1098,. 10.1016/0038-1098(74)90978-8
    • R. M. Chrenko, Solid State Commun. 0038-1098 14, 511 (1974). 10.1016/0038-1098(74)90978-8
    • (1974) Solid State Commun. , vol.14 , pp. 511
    • Chrenko, R.M.1
  • 71
    • 0023310681 scopus 로고
    • 0022-3719,. 10.1088/0022-3719/20/9/014
    • K. T. Park, K. Terakura, and N. Hamada, J. Phys. C 0022-3719 20, 1241 (1987). 10.1088/0022-3719/20/9/014
    • (1987) J. Phys. C , vol.20 , pp. 1241
    • Park, K.T.1    Terakura, K.2    Hamada, N.3
  • 73
    • 6344284725 scopus 로고    scopus 로고
    • 0038-1098,. 10.1016/j.ssc.2004.08.020
    • Y. Al-Douri, Solid State Commun. 0038-1098 132, 465 (2004). 10.1016/j.ssc.2004.08.020
    • (2004) Solid State Commun. , vol.132 , pp. 465
    • Al-Douri, Y.1
  • 74
    • 0000156809 scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.43.9126
    • M. P. Surh, S. G. Louie, and M. L. Cohen, Phys. Rev. B 0163-1829 43, 9126 (1991). 10.1103/PhysRevB.43.9126
    • (1991) Phys. Rev. B , vol.43 , pp. 9126
    • Surh, M.P.1    Louie, S.G.2    Cohen, M.L.3
  • 77
    • 0001298570 scopus 로고    scopus 로고
    • 0020-7608,. 10.1002/(SICI)1097-461X(1998)66:5<377::AID-QUA4>3.0. CO;2-S
    • K. Kladko and P. Fulde, Int. J. Quantum Chem. 0020-7608 66, 377 (1998). 10.1002/(SICI)1097-461X(1998)66:5<377::AID-QUA4>3.0.CO;2-S
    • (1998) Int. J. Quantum Chem. , vol.66 , pp. 377
    • Kladko, K.1    Fulde, P.2
  • 78
    • 0037780883 scopus 로고
    • 0021-9606, () 10.1063/1.448627;, Chem. Phys. Lett. 0009-2614 115, 259 (1985). 10.1016/0009-2614(85)80025-7
    • H. -J. Werner and P. J. Knowles, J. Chem. Phys. 0021-9606 82, 5053 (1985) 10.1063/1.448627; P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 115, 259 (1985). 10.1016/0009-2614(85)80025-7
    • (1985) J. Chem. Phys. , vol.82 , pp. 5053
    • Werner, H.-J.1    Knowles, P.J.2    Knowles, P.J.3    Werner, H.-J.4
  • 79
    • 68249134110 scopus 로고    scopus 로고
    • σ N+1 〉 are correlated only through one-particle excitations.
    • σ N+1 〉 are correlated only through one-particle excitations.
  • 80
    • 24444434383 scopus 로고
    • 0021-9606, () 10.1063/1.455556;, Chem. Phys. Lett. 0009-2614 145, 514 (1988). 10.1016/0009-2614(88)87412-8
    • H. -J. Werner and P. J. Knowles, J. Chem. Phys. 0021-9606 89, 5803 (1988) 10.1063/1.455556; P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 145, 514 (1988). 10.1016/0009-2614(88)87412-8
    • (1988) J. Chem. Phys. , vol.89 , pp. 5803
    • Werner, H.-J.1    Knowles, P.J.2    Knowles, P.J.3    Werner, H.-J.4
  • 84
    • 68249158446 scopus 로고    scopus 로고
    • Max-Planck-Institut für Physik komplexer Systeme Dresden, Scientific Report.
    • U. Birkenheuer, C. Willnauer, M. von Arnim, W. Alsheimer, and D. Izotov, Max-Planck-Institut für Physik komplexer Systeme Dresden, Scientific Report, 2002 (http://www.pks.mpg.de/mpi-doc/quantumchemistry/report18.html).
    • (2002)
    • Birkenheuer, U.1    Willnauer, C.2    Von Arnim, M.3    Alsheimer, W.4    Izotov, D.5
  • 85
    • 0011407476 scopus 로고
    • 0034-6861,. 10.1103/RevModPhys.32.335
    • R. McWeeny, Rev. Mod. Phys. 0034-6861 32, 335 (1960). 10.1103/RevModPhys.32.335
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 335
    • McWeeny, R.1
  • 87
    • 0001260286 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.471289
    • C. Hampel and H. -J. Werner, J. Chem. Phys. 0021-9606 104, 6286 (1996). 10.1063/1.471289
    • (1996) J. Chem. Phys. , vol.104 , pp. 6286
    • Hampel, C.1    Werner, H.-J.2
  • 88
    • 0000610770 scopus 로고
    • 0021-9606,. 10.1063/1.1675720
    • S. Huzinaga and A. A. Cantu, J. Chem. Phys. 0021-9606 55, 5543 (1971). 10.1063/1.1675720
    • (1971) J. Chem. Phys. , vol.55 , pp. 5543
    • Huzinaga, S.1    Cantu, A.A.2
  • 91
    • 0016073103 scopus 로고
    • 0025-5408,. 10.1016/0025-5408(74)90110-X
    • T. Soma, A. Sawaoka, and S. Saito, Mater. Res. Bull. 0025-5408 9, 755 (1974). 10.1016/0025-5408(74)90110-X
    • (1974) Mater. Res. Bull. , vol.9 , pp. 755
    • Soma, T.1    Sawaoka, A.2    Saito, S.3
  • 92
    • 1542565540 scopus 로고
    • 0021-9606,. 10.1063/1.1745964
    • R. H. Wentorf, Jr., J. Chem. Phys. 0021-9606 26, 956 (1957). 10.1063/1.1745964
    • (1957) J. Chem. Phys. , vol.26 , pp. 956
    • Wentorf Jr., R.H.1
  • 94
    • 0000041099 scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.43.11937
    • M. Caus̀, R. Dovesi, and C. Roetti, Phys. Rev. B 0163-1829 43, 11937 (1991). 10.1103/PhysRevB.43.11937
    • (1991) Phys. Rev. B , vol.43 , pp. 11937
    • Caus̀, M.1    Dovesi, R.2    Roetti, C.3
  • 96
    • 68249151063 scopus 로고    scopus 로고
    • the CRYSTAL-MOLPRO interface, Max-Planck-Institut für Physik komplexer Systeme, Dresden, Germany.
    • C. Roetti, R. Dovesi, M. von Arnim, W. Alsheimer, and U. Birkenheuer, the CRYSTAL-MOLPRO interface, Max-Planck-Institut für Physik komplexer Systeme, Dresden, Germany, 2002.
    • (2002)
    • Roetti, C.1    Dovesi, R.2    Von Arnim, M.3    Alsheimer, W.4    Birkenheuer, U.5
  • 97
    • 68249149562 scopus 로고    scopus 로고
    • MOLPRO, Cardiff University, United Kingdom.
    • H. -J. Werner, P. J. Knowles, R. Lindh, MOLPRO, Cardiff University, United Kingdom, 2006.
    • (2006)
    • Werner, H.-J.1    Knowles, P.J.2    Lindh, R.3
  • 99
    • 3142753249 scopus 로고
    • 0021-9606,. 10.1063/1.456588
    • J. Pipek and P. G. Mezey, J. Chem. Phys. 0021-9606 90, 4916 (1989). 10.1063/1.456588
    • (1989) J. Chem. Phys. , vol.90 , pp. 4916
    • Pipek, J.1    Mezey, P.G.2
  • 100
    • 68249143284 scopus 로고    scopus 로고
    • 4 tetrahedron are closer as compared to the other two N sites; see Fig..
    • 4 tetrahedron are closer as compared to the other two N sites; see Fig..
  • 102
    • 68249137188 scopus 로고    scopus 로고
    • Removing the polarization d function has negligible effects (1%) on the on-site, nn, and nnn orbital relaxation contributions.
    • Removing the polarization d function has negligible effects (1%) on the on-site, nn, and nnn orbital relaxation contributions.
  • 103
    • 68249152523 scopus 로고    scopus 로고
    • m relax (0) increases by only 2% when enlarging the [N55 B28] cluster to [N63 B44].
    • m relax (0) increases by only 2% when enlarging the [N55 B28] cluster to [N63 B44].
  • 105
    • 34347240047 scopus 로고    scopus 로고
    • Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals
    • DOI 10.1080/00268970701326978, PII 779647532
    • A. O. Mitrushchenkov and H. -J. Werner, Mol. Phys. 0026-8976 105, 1239 (2007). 10.1080/00268970701326978 (Pubitemid 47007504)
    • (2007) Molecular Physics , vol.105 , Issue.9 , pp. 1239-1249
    • Mitrushchenkov, A.1    Werner, H.-J.2
  • 106
    • 84987142316 scopus 로고
    • 0020-7608,. 10.1002/qua.560300404
    • P. -Å. Malmqvist, Int. J. Quantum Chem. 0020-7608 30, 479 (1986). 10.1002/qua.560300404
    • (1986) Int. J. Quantum Chem. , vol.30 , pp. 479
    • Malmqvist, P.1
  • 107
    • 0001027338 scopus 로고
    • 0301-0104, () 10.1016/0301-0104(81)85107-5;, Theor. Chim. Acta 0040-5744 73, 405 (1988). 10.1007/BF00527744
    • R. Broer and W. C. Nieuwpoort, Chem. Phys. 0301-0104 54, 291 (1981) 10.1016/0301-0104(81)85107-5; R. Broer and W. C. Nieuwpoort, Theor. Chim. Acta 0040-5744 73, 405 (1988). 10.1007/BF00527744
    • (1981) Chem. Phys. , vol.54 , pp. 291
    • Broer, R.1    Nieuwpoort, W.C.2    Broer, R.3    Nieuwpoort, W.C.4
  • 108
    • 33748434446 scopus 로고    scopus 로고
    • Hopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites
    • DOI 10.1002/qua.21040
    • A. Stoyanova, C. Sousa, C. de Graaf, and R. Broer, Int. J. Quantum Chem. 0020-7608 106, 2444 (2006). 10.1002/qua.21040 (Pubitemid 44342958)
    • (2006) International Journal of Quantum Chemistry , vol.106 , Issue.12 , pp. 2444-2457
    • Stoyanova, A.1    Sousa, C.2    De Graaf, C.3    Broer, R.4
  • 109
    • 54449086993 scopus 로고    scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.78.165107
    • L. Hozoi, M. Laad, and P. Fulde, Phys. Rev. B 0163-1829 78, 165107 (2008). 10.1103/PhysRevB.78.165107
    • (2008) Phys. Rev. B , vol.78 , pp. 165107
    • Hozoi, L.1    Laad, M.2    Fulde, P.3
  • 110
    • 2442522754 scopus 로고
    • 0096-8250,. 10.1103/PhysRev.94.1498
    • J. C. Slater and G. F. Koster, Phys. Rev. 0096-8250 94, 1498 (1954). 10.1103/PhysRev.94.1498
    • (1954) Phys. Rev. , vol.94 , pp. 1498
    • Slater, J.C.1    Koster, G.F.2
  • 112
    • 0001267615 scopus 로고    scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.58.4325
    • A. Shukla, M. Dolg, and H. Stoll, Phys. Rev. B 0163-1829 58, 4325 (1998). 10.1103/PhysRevB.58.4325
    • (1998) Phys. Rev. B , vol.58 , pp. 4325
    • Shukla, A.1    Dolg, M.2    Stoll, H.3
  • 114
  • 115
    • 68249134109 scopus 로고    scopus 로고
    • The sum over all m occupied WOs for an R̃ J { R̃ J } may be restricted instead to a sum over a smaller subset { m″ } {m}.
    • The sum over all m occupied WOs for an R̃ J { R̃ J } may be restricted instead to a sum over a smaller subset { m″ } {m}.
  • 116
    • 68249143285 scopus 로고    scopus 로고
    • m (0) + m″ (R̃ J), where n is the number of vectors R̃ k R̃ J&sub
    • m (0) + m″ (R̃ J), where n is the number of vectors R̃ k R̃ J.
  • 117
    • 68249161182 scopus 로고    scopus 로고
    • The two subsets { m′ } and { p′ } are viewed as disjoint since they do not have a WO in common.
    • The two subsets { m′ } and { p′ } are viewed as disjoint since they do not have a WO in common.
  • 118
  • 119
    • 68249147903 scopus 로고    scopus 로고
    • The set of basis functions { μ′ 〉 } used in the expansion of the original WOs is partitioned into subset { α〉 }, associated with C and { μ″ 〉 }, centered outside C and assigned to E.
    • The set of basis functions { μ′ 〉 } used in the expansion of the original WOs is partitioned into subset { α〉 }, associated with C and { μ″ 〉 }, centered outside C and assigned to E.
  • 120
    • 68249141768 scopus 로고    scopus 로고
    • For the definition of spinless density matrix; see Ref..
    • For the definition of spinless density matrix; see Ref..


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