@article {1399,
	title = {Comparative study of density-functional theories of the exchange-correlation hole and energy in silicon},
	journal = {Physical Review B},
	volume = {64},
	number = {11},
	year = {2001},
	note = {<p>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</p>
},
	month = {Sep},
	pages = {15},
	type = {Article},
	abstract = {<p>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.</p>
},
	keywords = {ELECTRON-GAS, EXCHANGE, FORMALISM, GENERALIZED GRADIENT APPROXIMATION, GROUND-STATE, KOHN-SHAM, NONLOCAL APPROXIMATION, QUANTUM MONTE-CARLO, SEMICONDUCTORS, SURFACE, SYSTEMS},
	isbn = {0163-1829},
	url = {<Go to ISI>://WOS:000171136700050},
	author = {Cancio, A. C. and Chou, M. Y. and Hood, R. Q.}
}
