Quantum Theory of Advanced Materials

Citation:

Hood, RQ, Chou MY, Williamson AJ, Rajagopal G, Needs RJ, Foulkes WMC.  1997.  Quantum Monte Carlo investigation of exchange and correlation in silicon, Apr. Physical Review Letters. 78:3350-3353., Number 17

Abstract:

Realistic many-body wave functions for diamond-structure silicon are constructed for different values of the Coulomb coupling constant. The coupling-constant-integrated pair correlation function, the exchange-correlation hole, and the exchange-correlation energy density are calculated and compared with those obtained from the local density and average density approximations. We draw conclusions about the reasons for the success of the local density approximation and suggest a method for testing the effectiveness of exchange-correlation functionals.

Notes:

ISI Document Delivery No.: WW399Times Cited: 51Cited Reference Count: 17Cited References: Williamson AJ, 1997, PHYS REV B, V55, pR4851 Williamson AJ, 1996, PHYS REV B, V53, P9640, DOI 10.1103/PhysRevB.53.9640 Fraser LM, 1996, PHYS REV B, V53, P1814, DOI 10.1103/PhysRevB.53.1814 GORLING A, 1993, PHYS REV B, V47, P13105, DOI 10.1103/PhysRevB.47.13105 LU ZW, 1993, PHYS REV B, V47, P9385, DOI 10.1103/PhysRevB.47.9385 PERDEW JP, 1992, PHYS REV B, V46, P12947, DOI 10.1103/PhysRevB.46.12947 PERDEW JP, 1991, ELECT STRUCTURE SOLI FAHY S, 1990, PHYS REV LETT, V65, P1478, DOI 10.1103/PhysRevLett.65.1478 FAHY S, 1990, PHYS REV B, V42, P3503, DOI 10.1103/PhysRevB.42.3503 DREIZLER RM, 1990, DENSITY FUNCTIONAL T, P183 UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719 LEVY M, 1985, PHYS REV A, V32, P2010, DOI 10.1103/PhysRevA.32.2010 GUNNARSSON O, 1979, PHYS REV B, V20, P3136, DOI 10.1103/PhysRevB.20.3136 KOHN W, 1965, PHYS REV, V140, P1133 HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864 PERDEW JP, UNPUB PERDEW JP, COMMUNICATIONHood, RQ Chou, MY Williamson, AJ Rajagopal, G Needs, RJ Foulkes, WMCAMERICAN PHYSICAL SOCCOLLEGE PK

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