Singularity analysis of fourth-order Moller-Plesset perturbation theory

被引:7
作者
Goodson, David Z. [1 ]
Sergeev, Alexey V. [1 ]
机构
[1] SE Massachusetts Univ, Dept Chem & Biochem, N Dartmouth, MA 02747 USA
关键词
many-body perturbation theory; Moller-Plesset perturbation theory; quadratic summation approximants; asymptotic series; singularity analysis;
D O I
10.1016/j.physleta.2006.06.071
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The usefulness of Moller-Plesset perturbation theory, a standard technique of quantum chemistry, is determined by singularities in the corresponding energy function in the complex plane of the perturbation parameter. A method is developed that locates singularities from fourth-order perturbation series, using quadratic approximants with bilinear conformal mappings. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码:481 / 486
页数:6
相关论文
共 41 条
[31]   Divergence in Moller-Plesset theory: A simple explanation based on a two-state model [J].
Olsen, J ;
Jorgensen, P ;
Helgaker, T ;
Christiansen, O .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (22) :9736-9748
[32]   Surprising cases of divergent behavior in Moller-Plesset perturbation theory [J].
Olsen, J ;
Christiansen, O ;
Koch, H ;
Jorgensen, P .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (12) :5082-5090
[33]  
Pade H., 1892, ANN SCI ECOLE NORM S, V9, P1
[34]   TRANSFORMATION METHODS IN ANALYSIS OF SERIES FOR CRITICAL PROPERTIES [J].
PEARCE, CJ .
ADVANCES IN PHYSICS, 1978, 27 (01) :89-145
[35]   INTRINSIC ERRORS IN SEVERAL AB-INITIO METHODS - THE DISSOCIATION-ENERGY OF N-2 [J].
PETERSON, KA ;
DUNNING, TH .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (12) :3898-3901
[36]   ON THE CHOICE OF UNPERTURBED HAMILTONIANS AND THE CONVERGENCE OF PERTURBATION-SERIES [J].
SAWATZKI, R ;
CEDERBAUM, LS .
CHEMICAL PHYSICS LETTERS, 1986, 126 (05) :430-435
[37]   THE FEENBERG SERIES - AN ALTERNATIVE TO THE MOLLER-PLESSET SERIES [J].
SCHMIDT, C ;
WARKEN, M ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1993, 211 (2-3) :272-281
[38]   Singularities of Moller-Plesset energy functions [J].
Sergeev, AV ;
Goodson, DZ .
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (09)
[39]   On the nature of the Moller-Plesset critical point [J].
Sergeev, AV ;
Goodson, DZ ;
Wheeler, SE ;
Allen, WD .
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (06)
[40]   Moller-Plesset convergence issues in computational quantum chemistry [J].
Stillinger, FH .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (22) :9711-9715