TOTAL ENERGY AND PRESSURE IN THE GAUSSIAN-ORBITALS TECHNIQUE .1. METHODOLOGY WITH APPLICATION TO THE HIGH-PRESSURE EQUATION OF STATE OF NEON

被引:24
作者
BOETTGER, JC [1 ]
TRICKEY, SB [1 ]
机构
[1] UNIV FLORIDA,DEPT CHEM,GAINESVILLE,FL 32611
来源
PHYSICAL REVIEW B | 1984年 / 29卷 / 12期
关键词
D O I
10.1103/PhysRevB.29.6425
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:6425 / 6433
页数:9
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[1]   VIRIAL-THEOREM IN THE DENSITY-FUNCTIONAL FORMALISM - FORCES IN H-2 [J].
AVERILL, FW ;
PAINTER, GS .
PHYSICAL REVIEW B, 1981, 24 (12) :6795-6800
[2]   CALCULATION OF COHESIVE ENERGIES AND BULK PROPERTIES OF ALKALI-METALS [J].
AVERILL, FW .
PHYSICAL REVIEW B, 1972, 6 (10) :3637-&
[3]   CALCULATION OF THE TOTAL ENERGY OF A METAL [J].
CALLAWAY, J ;
ZOU, X ;
BAGAYOKO, D .
PHYSICS LETTERS A, 1982, 89 (02) :86-88
[4]   TOTAL ENERGY OF METALLIC LITHIUM [J].
CALLAWAY, J ;
ZOU, XW ;
BAGAYOKO, D .
PHYSICAL REVIEW B, 1983, 27 (02) :631-635
[5]   CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .1. GENERAL THEORY [J].
DANESE, JB ;
CONNOLLY, JW .
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (08) :3063-3070
[6]   SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402
[7]   STRUCTURE AND COMPRESSION OF CRYSTALLINE ARGON AND NEON AT HIGH-PRESSURE AND ROOM-TEMPERATURE [J].
FINGER, LW ;
HAZEN, RM ;
ZOU, G ;
MAO, HK ;
BELL, PM .
APPLIED PHYSICS LETTERS, 1981, 39 (11) :892-894
[8]   TOTAL-ENERGY CALCULATIONS FOR SI WITH A 1ST-PRINCIPLES LINEAR-COMBINATION-OF-ATOMIC-ORBITALS METHOD [J].
HARMON, BN ;
WEBER, W ;
HAMANN, DR .
PHYSICAL REVIEW B, 1982, 25 (02) :1109-1115
[9]   ELECTRONIC-STRUCTURE STUDIES OF SOLIDS .2. EXACT HARTREE-FOCK CALCULATIONS FOR CUBIC ATOMIC-HYDROGEN CRYSTALS [J].
HARRIS, FE ;
KUMAR, L ;
MONKHORST, HJ .
PHYSICAL REVIEW B, 1973, 7 (06) :2850-2866
[10]   Electronic-structure studies of solids. I. Fourier representation method for Madelung sums [J].
Harris, Frank E. ;
Monkhorst, Hendriy J. .
PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (11) :4400-4405