New developments in the Fourier transform Coulomb method:: Efficient and accurate localization of the filtered core functions and implementation of the Coulomb energy forces

被引:20
作者
Füsti-Molnár, L [1 ]
机构
[1] Univ Arkansas, Fulbright Coll, Dept Chem & Biochem, Fayetteville, AR 72701 USA
关键词
D O I
10.1063/1.1622922
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
A new linear scaling approach for the solution of Coulomb problem called the Fourier transform Coulomb (FTC) method has been published recently. Two further developments will be presented in this article. First, an efficient and accurate technique to localize the so-called filtered core functions is introduced, which considerably improves the scaling property of the method and speeds up the most time consuming computational steps by one and two orders of magnitude. An efficient scheme to implement the Coulomb forces is also presented using the localization technique. Besides these methodological developments, detailed results are shown for the scaling property of the computational cost, which is linear in both system and in basis set size. Huge speed ups are achieved compared to the analytical integral evaluation based technique in line with traditional ab initio accuracy requirements. Additionally, ongoing and further possible improvements for every main computational step are also discussed in detail. (C) 2003 American Institute of Physics.
引用
收藏
页码:11080 / 11087
页数:8
相关论文
共 29 条
[21]   EFFICIENT RECURSIVE COMPUTATION OF MOLECULAR INTEGRALS OVER CARTESIAN GAUSSIAN FUNCTIONS [J].
OBARA, S ;
SAIKA, A .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (07) :3963-3974
[22]  
PARSHIN PF, 1964, ZH PRIKL SPEKTROSK, V1, P21
[23]  
*PQS, PQS VERS 2 4
[24]   An improved J matrix engine for density functional theory calculations [J].
Shao, YY ;
Head-Gordon, M .
CHEMICAL PHYSICS LETTERS, 2000, 323 (5-6) :425-433
[25]   Achieving linear scaling for the electronic quantum coulomb problem [J].
Strain, MC ;
Scuseria, GE ;
Frisch, MJ .
SCIENCE, 1996, 271 (5245) :51-53
[26]   ONIOM: A multilayered integrated MO+MM method for geometry optimizations and single point energy predictions. A test for Diels-Alder reactions and Pt(P(t-Bu)(3))(2)+H-2 oxidative addition [J].
Svensson, M ;
Humbel, S ;
Froese, RDJ ;
Matsubara, T ;
Sieber, S ;
Morokuma, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (50) :19357-19363
[27]   DERIVATION AND EFFICIENT IMPLEMENTATION OF THE FAST MULTIPOLE METHOD [J].
WHITE, CA ;
HEADGORDON, M .
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (08) :6593-6605
[28]   THE CONTINUOUS FAST MULTIPOLE METHOD [J].
WHITE, CA ;
JOHNSON, BG ;
GILL, PMW ;
HEADGORDON, M .
CHEMICAL PHYSICS LETTERS, 1994, 230 (1-2) :8-16
[29]   A J matrix engine for density functional theory calculations [J].
White, CA ;
HeadGordon, M .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (07) :2620-2629