Solving a coupled perturbed equation by the residual cutting method

被引：2

作者：

Abe, Toshihiko ^{[1
]}

Sekine, Yoshihito ^{[2
]}

Sato, Fumitoshi ^{[1
]}

机构：

[1] Univ Tokyo, Inst Ind Sci, Meguro Ku, Tokyo 1538505, Japan

[2] Adv Sci & Intelligence Res Inst Corp, Chiyoda Ku, Tokyo 1010047, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 557卷

关键词：

HARTREE-FOCK; GEOMETRY OPTIMIZATION; DIRECT INVERSION; ALGORITHM;

D O I：

10.1016/j.cplett.2012.12.021

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：

We applied the residual cutting (RC) method, which has excellent converging characteristics, as the numerical solution of elliptic partial differential equations, to the coupled perturbed (CP) equation. This method also shows robust and precise converging characteristics in solving the CP equation. For small molecules, it was as effective as the Pople method. As molecule size increases, the number of steps required to achieve convergence increases. For systems with large size of molecules, this method is shown to be more advantageous than the Pople method in convergence, required memory and the amount of calculation. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：176 / 181

页数：6

共 24 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]

[Anonymous], 1996, Iterative Methods for Sparse Linear Systems

[3]

Bermudez A. J., 1994, SAVMA Symposium 1994 Proceedings., P1

[4] Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory [J].

Coriani, Sonia ;

Host, Stinne ;

Jansik, Branislav ;

Thogersen, Lea ;

Olsen, Jeppe ;

Jorgensen, Poul ;

Reine, Simen ;

Pawlowski, Filip ;

Helgaker, Trygve ;

Salek, Pawel .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (15)

[5] GEOMETRY OPTIMIZATION BY DIRECT INVERSION IN THE ITERATIVE SUBSPACE [J].

CSASZAR, P ;

PULAY, P .

JOURNAL OF MOLECULAR STRUCTURE, 1984, 114 (MAR) :31-34

[6] SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS [J].

DITCHFIELD, R .

MOLECULAR PHYSICS, 1974, 27 (04) :789-807

[7]

Douglas J., 1963, Numer. Math, V5, P175

[8] Evidence for wavelike energy transfer through quantum coherence in photosynthetic systems [J].

Engel, Gregory S. ;

Calhoun, Tessa R. ;

Read, Elizabeth L. ;

Ahn, Tae-Kyu ;

Mancal, Tomas ;

Cheng, Yuan-Chung ;

Blankenship, Robert E. ;

Fleming, Graham R. .

NATURE, 2007, 446 (7137) :782-786

[9] Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method [J].

Freitag, MA ;

Hillman, B ;

Agrawal, A ;

Gordon, MS .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (03) :1197-1202

[10] DIRECT ANALYTIC SCF 2ND DERIVATIVES AND ELECTRIC-FIELD PROPERTIES [J].

FRISCH, M ;

HEADGORDON, M ;

POPLE, J .

CHEMICAL PHYSICS, 1990, 141 (2-3) :189-196

← 1 2 3 →