EIGENVALUE PROBLEM FORMULATION OF COUPLED-CLUSTER EXPANSIONS THROUGH INTERMEDIATE HAMILTONIANS

被引：17

作者：

NEBOTGIL, I ^{[1
]}

SANCHEZMARIN, J ^{[1
]}

HEULLY, JL ^{[1
]}

MALRIEU, JP ^{[1
]}

MAYNAU, D ^{[1
]}

机构：

[1] UNIV TOULOUSE 3,PHYS QUANT LAB,CNRS,URA 505,F-31062 TOULOUSE,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 234卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(95)00026-Z

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：

Using the intermediate Hamiltonian formalism, it is shown that coupled-cluster doubles (CCD) or singles and doubles (CCSD) may be formulated as an eigenvalue problem by dressing properly the doubles or singles and doubles configuration interaction matrix. The dressing may be either diagonal or non-diagonal. The so-formulated CC method converges even in nearly degenerate situations where the traditional set of coupled equations faces usually divergent behaviour.

引用

页码：45 / 49

页数：5

共 27 条

[1]

ANDERSSON K, 1991, MOLCAS VERSION 2

[2] SUR LA THEORIE DES PERTURBATIONS DES ETATS LIES [J].

BLOCH, C .

NUCLEAR PHYSICS, 1958, 6 (03) :329-347

[3] APPLICATIONS OF OPEN-SHELL COUPLED CLUSTER THEORY USING AN EIGENVALUE-INDEPENDENT PARTITIONING TECHNIQUE - APPROXIMATE INCLUSION OF TRIPLES IN IP CALCULATIONS [J].

CHAUDHURI, R ;

MUKHOPADHYAY, D ;

MUKHERJEE, D .

CHEMICAL PHYSICS LETTERS, 1989, 162 (4-5) :393-398

[4]

CIZEK J, 1966, J CHEM PHYS, V45, P4256

[5] BOUND STATES OF A MANY-PARTICLE SYSTEM [J].

COESTER, F .

NUCLEAR PHYSICS, 1958, 7 (04) :421-424

[6] SIZE-CONSISTENT SELF-CONSISTENT TRUNCATED OR SELECTED CONFIGURATION-INTERACTION [J].

DAUDEY, JP ;

HEULLY, JL ;

MALRIEU, JP .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (02) :1240-1254

[7] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J].

DAVIDSON, ER .

JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :87-94

[8] EXTENSION DUNE FORMULE DE LAGRANGE A DES PROBLEMES DE VALEURS PROPRES [J].

DESCLOIZEAUX, J .

NUCLEAR PHYSICS, 1960, 20 (03) :321-346

[9]

Feschbach H., 1958, ANN PHYS-NEW YORK, V5, P357

[10] 4 SELF-CONSISTENT DRESSINGS TO ACHIEVE SIZE-CONSISTENCY OF SINGLES AND DOUBLES CONFIGURATION-INTERACTION [J].

HEULLY, JL ;

MALRIEU, JP .

CHEMICAL PHYSICS LETTERS, 1992, 199 (06) :545-550

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