Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

被引：96

作者：

Asadchev, Andrey ^{[1
,2
]}

Allada, Veerendra

Felder, Jacob ^{[1
,2
]}

Bode, Brett M.

Gordon, Mark S. ^{[1
,2
]}

Windus, Theresa L. ^{[1
,2
]}

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[2] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2010年 / 6卷 / 03期

基金：

美国国家科学基金会; 美国能源部;

关键词：

2-ELECTRON INTEGRAL EVALUATION; ELECTRON REPULSION INTEGRALS; CARTESIAN GAUSSIAN FUNCTIONS; QUANTUM-CHEMISTRY; RECURRENCE RELATIONS; COMPUTATION;

D O I：

10.1021/ct9005079

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：

An implementation is presented of an uncontracted Rys quadrature algorithm for electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general GPU programming model, the challenges associated with implementing the Rys quadrature on these highly parallel emerging architectures, and a new approach to implementing the quadrature are outlined. The performance of the implementation is evaluated for single and double precision on two different types of GPU devices. The performance obtained is on par with the matrix-vector routine from the CUDA basic linear algebra subroutines (CUBLAS) library.

引用

页码：696 / 704

页数：9

共 25 条

[1] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS [J].

ALMLOF, J ;

FAEGRI, K ;

KORSELL, K .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :385-399

[2] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].

BARTLETT, RJ ;

PURVIS, GD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581

[3] ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].

BOYS, SF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554

[4] The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions [J].

Dupuis, M ;

Marquez, A .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (05) :2067-2078

[5]

*FREE SOFTW FDN, 2007, GNU M4 MACR MAN

[6]

Gordon MS, 2005, THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY: THE FIRST FORTY YEARS, P1167, DOI 10.1016/B978-044451719-7/50084-6

[7] A METHOD FOR 2-ELECTRON GAUSSIAN INTEGRAL AND INTEGRAL DERIVATIVE EVALUATION USING RECURRENCE RELATIONS [J].

HEADGORDON, M ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) :5777-5786

[8] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

[9] THE REDUCED MULTIPLICATION SCHEME OF THE RYS QUADRATURE AND NEW RECURRENCE RELATIONS FOR AUXILIARY FUNCTION BASED 2-ELECTRON INTEGRAL EVALUATION [J].

LINDH, R ;

RYU, U ;

LIU, B .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (08) :5889-5897

[10]

MARTELLI A, 2006, PYTHON NUTSHELL NUTS

← 1 2 3 →