A NEW STRATEGY FOR THE CALCULATION OF CONFIGURATION-INTERACTION WAVE-FUNCTIONS - DIRECT SEARCH INVOLVING METROPOLIS SIMULATED ANNEALING

被引：15

作者：

DUTTA, P

BHATTACHARYYA, SP

机构：

[1] Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta

来源：

PHYSICS LETTERS A | 1990年 / 148卷 / 6-7期

关键词：

D O I：

10.1016/0375-9601(90)90812-3

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A Metropolis simulated annealing based method is developed for the variational determination of linear parameters in the trial function for the ground and excited states. One starts with the ground state and determines the excited states of the same symmetry sequentially, enforcing the relevant orthogonality constraints. The method is computationally economical and avoids explicit diagonalization of the CI matrix. Pilot scale calculations on the ground and excited states of a few members of the He-isoelectronic sequence are reported. © 1990.

引用

页码：331 / 337

页数：7

共 21 条

[1] STRUCTURAL, DYNAMICAL, AND ELECTRONIC-PROPERTIES OF AMORPHOUS-SILICON - AN ABINITIO MOLECULAR-DYNAMICS STUDY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1988, 60 (03) : 204 - 207
[2] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[3] CAR R, 1987, CHEM PHYS LETT, V139, P540
[4] ON THE DIRECT DETERMINATION OF CONSTRAINED PURE STATE ONE-ELECTRON DENSITY-MATRICES - A NEW ALGORITHM
DAS, KK
BHATTACHARYYA, SP
[J]. CHEMICAL PHYSICS LETTERS, 1986, 125 (03) : 225 - 230
[5] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
DAVIDSON, ER
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) : 87 - 94
[6] ORTHOGONALITY-CONSTRAINED VARIATIONAL CALCULATION OF EXCITED-STATE WAVE-FUNCTIONS AND ENERGIES - A NEW STRATEGY BASED ON THE METHOD OF SIMULATED ANNEALING
DUTTA, P
BHATTACHARYYA, SP
[J]. CHEMICAL PHYSICS LETTERS, 1990, 167 (04) : 309 - 314
[7] ORTHOGONALITY-CONSTRAINED VARIATIONAL CALCULATION OF EXCITED-STATE WAVEFUNCTIONS AND ENERGIES - A PENALIZED-FUNCTIONAL-BASED STRATEGY
DUTTA, P
BHATTACHARYYA, SP
[J]. CHEMICAL PHYSICS LETTERS, 1989, 162 (1-2) : 67 - 72
[8] DUTTA P, 1989, PRAMANA, V34, P13
[9] DUTTA P, UNPUB PHYS REV A
[10] EPSTEIN ST, 1974, VARIATIONAL METHODS, P1

← 1 2 3 →