<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Puzder, A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Hood, R. Q.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Exchange and correlation in the Si atom: A quantum Monte Carlo study</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review A</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. A</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ASYMPTOTIC-BEHAVIOR</style></keyword><keyword><style  face="normal" font="default" size="100%">CORRELATION-ENERGY</style></keyword><keyword><style  face="normal" font="default" size="100%">ENSEMBLES</style></keyword><keyword><style  face="normal" font="default" size="100%">GENERALIZED GRADIENT APPROXIMATION</style></keyword><keyword><style  face="normal" font="default" size="100%">GROUND-STATE</style></keyword><keyword><style  face="normal" font="default" size="100%">INHOMOGENEOUS ELECTRON-GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">KINETIC-ENERGY</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEMS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE-FUNCTIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WEIGHTED-DENSITY-APPROXIMATION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2001</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000170297300038</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">2</style></number><volume><style face="normal" font="default" size="100%">64</style></volume><pages><style face="normal" font="default" size="100%">16</style></pages><isbn><style face="normal" font="default" size="100%">1050-2947</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have studied the pair-correlation function, the exchange-correlation hole, and the exchange-correlation energy density of the valence electrons in the Si atom using the Coulomb-coupling constant integration technique with the variational quantum Monte Carlo method. These quantities are compared to those derived from various approximate models within the Kohn-Sham density functional theory. We find that the charge density prefactor in the expression for the exchange-correlation hole dominates the errors found in the local spin density approximation (LSDA), that the generalized gradient approximation improves energy calculations by improving the LSDA at long ranges, and that the weighted spin density approximation, which uses the correct charge density prefactor, gives the lowest root mean square error for the exchange-correlation energy density.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000170297300038</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 460FJTimes Cited: 7Cited Reference Count: 58Cited References:      Schmidt K, 2000, PHYS REV B, V62, P2227, DOI 10.1103/PhysRevB.62.2227     Marzari N, 2000, J PHYS CHEM SOLIDS, V61, P321, DOI 10.1016/S0022-3697(99)00301-7     Huang CJ, 1998, J CHEM PHYS, V108, P8838, DOI 10.1063/1.476330     Hood RQ, 1998, PHYS REV B, V57, P8972, DOI 10.1103/PhysRevB.57.8972     Hood RQ, 1997, PHYS REV LETT, V78, P3350, DOI 10.1103/PhysRevLett.78.3350     Singh DJ, 1997, FERROELECTRICS, V194, P299, DOI 10.1080/00150199708016101     Perdew JP, 1996, PHYS REV B, V54, P16533, DOI 10.1103/PhysRevB.54.16533     Sadd M, 1996, PHYS REV B, V54, P13643, DOI 10.1103/PhysRevB.54.13643     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Ernzerhof M, 1996, J CHEM PHYS, V105, P2798, DOI 10.1063/1.472142     FILIPPI C, 1996, RECENT DEV APPL MODE     SAVIN A, 1996, RECENT DEV APPL MODE     RAJAGOPAL AK, 1995, PHYS REV A, V51, P1770, DOI 10.1103/PhysRevA.51.1770     UMRIGAR CJ, 1994, PHYS REV A, V50, P3827, DOI 10.1103/PhysRevA.50.3827     GRITSENKO OV, 1993, PHYS REV A, V48, P4197, DOI 10.1103/PhysRevA.48.4197     SINGH DJ, 1993, PHYS REV B, V48, P14099, DOI 10.1103/PhysRevB.48.14099     ENGEL E, 1993, PHYS REV B, V47, P13164, DOI 10.1103/PhysRevB.47.13164     GORLING A, 1993, PHYS REV B, V47, P13105, DOI 10.1103/PhysRevB.47.13105     GLOSSMAN MD, 1993, PHYS REV A, V47, P1804, DOI 10.1103/PhysRevA.47.1804     UMRIGAR CJ, 1993, HIGH PERFORMANCE COM     PERDEW JP, 1992, PHYS REV B, V46, P12947, DOI 10.1103/PhysRevB.46.12947     MITAS L, 1991, J CHEM PHYS, V95, P3467     PERDEW JP, 1991, ELECT STRUCTURE SOLI, P11     SCHMIDT KE, 1990, J CHEM PHYS, V93, P4172, DOI 10.1063/1.458750     BECKE AD, 1988, PHYS REV A, V38, P3098, DOI 10.1103/PhysRevA.38.3098     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     GROSS EKU, 1988, PHYS REV A, V37, P2805, DOI 10.1103/PhysRevA.37.2805     PERDEW JP, 1986, PHYS REV B, V33, P8800, DOI 10.1103/PhysRevB.33.8800     SAHNI V, 1986, PHYS REV B, V33, P3869, DOI 10.1103/PhysRevB.33.3869     CHASE MW, 1985, J PHYS CHEM REF D S1, V14, P535     LIEB EH, 1985, DENSITY FUNCTIONAL M, P31     HARRIS J, 1984, PHYS REV A, V29, P1648, DOI 10.1103/PhysRevA.29.1648     ENGLISCH H, 1983, PHYSICA A, V121, P253, DOI 10.1016/0378-4371(83)90254-6     LANGRETH DC, 1983, PHYS REV B, V28, P1809, DOI 10.1103/PhysRevB.28.1809     LIEB EH, 1983, INT J QUANTUM CHEM, V24, P243, DOI 10.1002/qua.560240302     LEVY M, 1982, PHYS REV A, V26, P1200, DOI 10.1103/PhysRevA.26.1200     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     GUNNARSSON O, 1980, PHYS SCRIPTA, V21, P394, DOI 10.1088/0031-8949/21/3-4/027     KERKER GP, 1980, J PHYS C SOLID STATE, V13, pL189, DOI 10.1088/0022-3719/13/9/004     VALONE SM, 1980, J CHEM PHYS, V73, P4653, DOI 10.1063/1.440656     GUNNARSSON O, 1979, PHYS REV B, V20, P3136, DOI 10.1103/PhysRevB.20.3136     LEVY M, 1979, P NATL ACAD SCI USA, V76, P6062, DOI 10.1073/pnas.76.12.6062     ALONSO JA, 1978, PHYS REV B, V17, P3735, DOI 10.1103/PhysRevB.17.3735     LANGRETH DC, 1977, PHYS REV B, V15, P2884, DOI 10.1103/PhysRevB.15.2884     GUNNARSSON O, 1976, PHYS REV B, V13, P4274, DOI 10.1103/PhysRevB.13.4274     HARRIS J, 1974, J PHYS F MET PHYS, V4, P1170, DOI 10.1088/0305-4608/4/8/013     RAJAGOPA.AK, 1973, PHYS REV B, V7, P1912, DOI 10.1103/PhysRevB.7.1912     PANT MM, 1972, SOLID STATE COMMUN, V10, P1157, DOI 10.1016/0038-1098(72)90934-9     VONBARTH U, 1972, J PHYS C SOLID STATE, V5, P1629     STODDART JC, 1971, ANN PHYS-NEW YORK, V64, P174, DOI 10.1016/0003-4916(71)90283-1     BOYS SF, 1969, PROC R SOC LON SER-A, V310, P63, DOI 10.1098/rspa.1969.0062     HERMAN F, 1969, PHYS REV LETT, V22, P807, DOI 10.1103/PhysRevLett.22.807     MA SK, 1968, PHYS REV, V165, P18, DOI 10.1103/PhysRev.165.18     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     KATO T, 1957, COMMUN PUR APPL MATH, V10, P151, DOI 10.1002/cpa.3160100201     NEKOVEE M, UNPUB     PUZDER A, UNPUBPuzder, A Chou, MY Hood, RQAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.Puzder, A (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record></records></xml>