AN ALGORITHM FOR 3D NUMERICAL-INTEGRATION THAT SCALES LINEARLY WITH THE SIZE OF THE MOLECULE

被引：43

作者：

PEREZJORDA, JM

YANG, WT

机构：

[1] Department of Chemistry, Duke University, Durham

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 241卷 / 04期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)00665-Q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The cost of numerical integration in density-functional theory scales as the cube of the size of the molecule: it is proportional to the number of grid points and to the square of the number of basis functions. We describe a scheme that makes this cost independent of the number of basis functions, thus yielding an algorithm that scales linearly with the size of the molecule. The error introduced by the present scheme can be made as small as desired by lowering a threshold tau. The method can be applied to any quadrature rule and local basis set.

引用

页码：469 / 476

页数：8

共 34 条

[1] DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES [J].

ANDZELM, J ;

WIMMER, E .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1280-1303

[2] PSEUDOSPHERICAL INTEGRATION SCHEME FOR ELECTRONIC-STRUCTURE CALCULATIONS [J].

AVERILL, FW ;

PAINTER, GS .

PHYSICAL REVIEW B, 1989, 39 (12) :8115-8121

[3]

Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

[4]

Baerends E. J., 1992, J COMPUT PHYS, V99, P84, DOI DOI 10.1016/0021-9991(92)90277-6

[5] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

[6] 3-DIMENSIONAL NUMERICAL-INTEGRATION FOR ELECTRONIC-STRUCTURE CALCULATIONS [J].

BOERRIGTER, PM ;

VELDE, GT ;

BAERENDS, EJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, 33 (02) :87-113

[7] AN EFFICIENT EVALUATION OF ATOMIC PROPERTIES USING A VECTORIZED NUMERICAL-INTEGRATION WITH DYNAMIC THRESHOLDING [J].

CIOSLOWSKI, J .

CHEMICAL PHYSICS LETTERS, 1992, 194 (1-2) :73-78

[8] RAPID EVALUATION OF ATOMIC PROPERTIES WITH MIXED ANALYTICAL NUMERICAL-INTEGRATION [J].

CIOSLOWSKI, J ;

NANAYAKKARA, A ;

CHALLACOMBE, M .

CHEMICAL PHYSICS LETTERS, 1993, 203 (2-3) :137-142

[9] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

[10] ON THE GAUSSIAN-TYPE ORBITALS APPROACH TO LOCAL DENSITY FUNCTIONAL THEORY [J].

DUNLAP, BI ;

ROSCH, N .

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1989, 86 (04) :671-688

← 1 2 3 4 →