Comparative study of density-functional theories of the exchange-correlation hole and energy in silicon

Citation:
Cancio, AC, Chou MY, Hood RQ.  2001.  Comparative study of density-functional theories of the exchange-correlation hole and energy in silicon, Sep. Physical Review B. 64:15., Number 11

Abstract:

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the variational Monte Carlo method and predicted by various density-functional models. Nonlocal density-averaging methods prove to be successful in correcting severe errors in the local-density approximation (LDA) at low densities where the density changes dramatically over the correlation length of the LDA hole. but fail to provide systematic improvements at higher densities where the effects of density inhomogeneity are more subtle. Exchange and correlation considered separately show a sensitivity to the nonlocal semiconductor-crystal environment, particularly within the Si bond. which is not predicted by the nonlocal approaches based on density averaging. The exchange hole is well described by a bonding-orbital picture, while the correlation hole has a significant component due to the polarization of the nearby bonds, which partially screens out the anisotropy in the exchange hole.

Notes:

ISI Document Delivery No.: 474ZGTimes Cited: 6Cited Reference Count: 55Cited References: Cancio AC, 2000, PHYS REV A, V62 Kurth S, 1999, PHYS REV B, V59, P10461, DOI 10.1103/PhysRevB.59.10461 Stadele M, 1999, PHYS REV B, V59, P10031, DOI 10.1103/PhysRevB.59.10031 Burke K, 1998, J CHEM PHYS, V109, P8161, DOI 10.1063/1.477479 Burke K, 1998, J CHEM PHYS, V109, P3760, DOI 10.1063/1.476976 Hood RQ, 1998, PHYS REV B, V57, P8972, DOI 10.1103/PhysRevB.57.8972 Mazin II, 1998, PHYS REV B, V57, P6879, DOI 10.1103/PhysRevB.57.6879 Marzari N, 1997, PHYS REV B, V56, P12847, DOI 10.1103/PhysRevB.56.12847 Stadele M, 1997, PHYS REV LETT, V79, P2089, DOI 10.1103/PhysRevLett.79.2089 Hood RQ, 1997, PHYS REV LETT, V78, P3350, DOI 10.1103/PhysRevLett.78.3350 Bylander DM, 1997, PHYS REV B, V55, P9432, DOI 10.1103/PhysRevB.55.9432 Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.78.1396 Williamson AJ, 1997, PHYS REV B, V55, pR4851 Perdew JP, 1996, PHYS REV B, V54, P16533, DOI 10.1103/PhysRevB.54.16533 Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865 Charlesworth JPA, 1996, PHYS REV B, V53, P12666, DOI 10.1103/PhysRevB.53.12666 ALONSO JA, 1996, RECENT DEV APPL MODE ERNZERHOF M, 1996, DENSITY FUNCTIONAL T ERNZERHOF M, 1996, RECENT DEV APPL MODE LEVY M, 1996, RECENT DEV APPL MODE SAVIN A, 1996, RECENT DEV APPL MODE BYLANDER DM, 1995, PHYS REV LETT, V74, P3660, DOI 10.1103/PhysRevLett.74.3660 ORTIZ G, 1994, PHYS REV B, V50, P1391, DOI 10.1103/PhysRevB.50.1391 HAMMOND BL, 1994, MONTE CARLO METHODS SINGH DJ, 1993, PHYS REV B, V48, P14099, DOI 10.1103/PhysRevB.48.14099 BECKE AD, 1993, J CHEM PHYS, V98, P5648, DOI 10.1063/1.464913 BECKE AD, 1993, J CHEM PHYS, V98, P1372, DOI 10.1063/1.464304 LI Y, 1993, PHYS REV A, V47, P165, DOI 10.1103/PhysRevA.47.165 PERDEW JP, 1992, PHYS REV B, V46, P12947, DOI 10.1103/PhysRevB.46.12947 KRIEGER JB, 1992, PHYS REV A, V46, P5453, DOI 10.1103/PhysRevA.46.5453 LI Y, 1991, PHYS REV B, V44, P10437, DOI 10.1103/PhysRevB.44.10437 FULDE P, 1991, ELECT CORRELATIONS M PERDEW JP, 1991, ELECT STRUCTURE SOLI JONES RO, 1989, REV MOD PHYS, V61, P689, DOI 10.1103/RevModPhys.61.689 BECKE AD, 1988, PHYS REV A, V38, P3098, DOI 10.1103/PhysRevA.38.3098 LEE CT, 1988, PHYS REV B, V37, P785, DOI 10.1103/PhysRevB.37.785 SAVIN A, 1988, INT J QUANTUM CHEM S, V22, P59 ZAK J, 1985, PHYS REV LETT, V54, P1075, DOI 10.1103/PhysRevLett.54.1075 HYBERTSEN MS, 1984, SOLID STATE COMMUN, V51, P451, DOI 10.1016/0038-1098(84)91011-1 LANGRETH DC, 1983, PHYS REV B, V28, P1809, DOI 10.1103/PhysRevB.28.1809 PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048 HARRISON WA, 1980, ELECT STRUCTURE PROP LANGRETH DC, 1980, PHYS REV B, V21, P5469, DOI 10.1103/PhysRevB.21.5469 GUNNARSSON O, 1979, PHYS REV B, V20, P3136, DOI 10.1103/PhysRevB.20.3136 ALONSO JA, 1978, PHYS REV B, V17, P3735, DOI 10.1103/PhysRevB.17.3735 ALONSO JA, 1977, SOLID STATE COMMUN, V24, P135, DOI 10.1016/0038-1098(77)90591-9 CEPERLEY D, 1977, PHYS REV B, V16, P3081, DOI 10.1103/PhysRevB.16.3081 GUNNARSSON O, 1976, PHYS REV B, V13, P4274, DOI 10.1103/PhysRevB.13.4274 TALMAN JD, 1976, PHYS REV A, V14, P36, DOI 10.1103/PhysRevA.14.36 LANGRETH DC, 1975, SOLID STATE COMMUN, V17, P1425, DOI 10.1016/0038-1098(75)90618-3 HARRIS J, 1974, J PHYS F MET PHYS, V4, P1170, DOI 10.1088/0305-4608/4/8/013 KOHN W, 1965, PHYS REV, V140, P1133 DESCLOIZEAUX J, 1963, PHYS REV, V129, P554 CANCIO AC, UNPUB PUZDER A, UNPUBCancio, AC Chou, MY Hood, RQAMERICAN PHYSICAL SOCCOLLEGE PK

Website