GREEN-FUNCTION METHOD FOR ELECTRONIC-STRUCTURE OF PERIODIC CRYSTALS

被引：7

作者：

ZELLER, R

机构：

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS C | 1993年 / 4卷 / 06期

关键词：

D O I：

10.1142/S0129183193000860

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A new Green-function program for electronic-structure calculations for periodic crystals in shortly described and some modifications necessary for using the Intel iPSC/860 are given. The computing power of the iPSC/860 for the total-energy calculation of fcc Cu is compared to various other computers.

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页码：1109 / 1116

页数：8

相关论文

共 12 条

[1]

AKAI H, 1990, PROG THEOR PHYS SUPP, P11, DOI 10.1143/PTPS.101.11

[2] ITERATIVE PROCEDURES FOR NONLINEAR INTEGRAL EQUATIONS [J].

ANDERSON, DG .

JOURNAL OF THE ACM, 1965, 12 (04) :547-&

[3]

[Anonymous], 1892, PHILOS MAG

[4] TIME SCALES AND OTHER PROBLEMS IN LINKING SIMULATIONS OF SIMPLE CHEMICAL-SYSTEMS TO MORE COMPLEX ONES [J].

CLEMENTI, E ;

CORONGIU, G ;

ESTRIN, D ;

HOLLAUER, E ;

STRADELLA, OG .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1993, 45 (06) :511-544

[5] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[6]

JONES RO, 1989, REV MOD PHYS, V61

[7] SOLUTION OF THE SCHRODINGER EQUATION IN PERIODIC LATTICES WITH AN APPLICATION TO METALLIC LITHIUM [J].

KOHN, W ;

ROSTOKER, N .

PHYSICAL REVIEW, 1954, 94 (05) :1111-1120

[8] ON THE CALCULATION OF THE ENERGY OF A BLOCH WAVE IN A METAL [J].

KORRINGA, J .

PHYSICA, 1947, 13 (6-7) :392-400

[9]

MORUZZI VL, 1978, CALCULATED ELECTRONI

[10] APPLICATION OF COMPLEX ENERGY INTEGRATION TO SELF-CONSISTENT ELECTRONIC-STRUCTURE CALCULATIONS [J].

ZELLER, R ;

DEUTZ, J ;

DEDERICHS, PH .

SOLID STATE COMMUNICATIONS, 1982, 44 (07) :993-997