Orbital-free kinetic-energy functionals for the nearly free electron gas

被引：158

作者：

Wang, YA ^{[1
]}

Govind, N ^{[1
]}

Carter, EA ^{[1
]}

机构：

[1] Univ Calif Los Angeles, Dept Biochem & Chem, Los Angeles, CA 90095 USA

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.58.13465

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an improvement over the Wang-Teter, Perrot, and Smargiassi-Madden kinetic-energy functionals without going beyond linear-response theory and without introducing a density-dependent kernel. The improved functionals were tested on bulk aluminum, and excellent results were obtained. Accurate density-functional calculations using the new functionals on systems larger than one can study by traditional Kohn-Sham methods are demonstrated. [S0163-1829(98)00244-6].

引用

页码：13465 / 13471

页数：7

共 56 条

[1] TOWARDS VERY LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS [J].

BARONI, S ;

GIANNOZZI, P .

EUROPHYSICS LETTERS, 1992, 17 (6BIS) :547-552

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] STUDY OF VACANCY-IRON INTERACTIONS IN QUENCHED ALUMINUM [J].

BERGER, AS ;

OCKERS, ST ;

CHASON, MK ;

SIEGEL, RW .

JOURNAL OF NUCLEAR MATERIALS, 1978, 69-7 (1-2) :734-737

[4] EXTENDED THOMAS-FERMI APPROXIMATION TO KINETIC-ENERGY DENSITY [J].

BRACK, M ;

JENNINGS, BK ;

CHU, YH .

PHYSICS LETTERS B, 1976, 65 (01) :1-4

[5] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[6] NONLOCAL KINETIC-ENERGY FUNCTIONAL FOR NONHOMOGENEOUS ELECTRON-SYSTEMS [J].

CHACON, E ;

ALVARELLOS, JE ;

TARAZONA, P .

PHYSICAL REVIEW B, 1985, 32 (12) :7868-7877

[7] MODEL FOR ENERGETICS OF SOLIDS BASED ON THE DENSITY-MATRIX [J].

DAW, MS .

PHYSICAL REVIEW B, 1993, 47 (16) :10895-10898

[8] KINETIC-ENERGY FUNCTIONALS VIA PADE APPROXIMATIONS [J].

DEPRISTO, AE ;

KRESS, JD .

PHYSICAL REVIEW A, 1987, 35 (01) :438-441

[9]

Dreizler R.M., 1990, Density Functional Theory

[10] EXTENSION OF THE THOMAS-FERMI-DIRAC-WEIZSACKER MODEL - 4TH-ORDER GRADIENT CORRECTIONS TO THE KINETIC-ENERGY [J].

ENGEL, E ;

DREIZLER, RM .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1989, 22 (12) :1901-1912

← 1 2 3 4 5 6 →