Show simple item record

dc.contributor.authorWu, W
dc.contributor.author吴玮
dc.contributor.authorWu, A
dc.contributor.authorMo, YR
dc.contributor.authorLin, MH
dc.contributor.author林梦海
dc.contributor.authorZhang, QN
dc.contributor.author张乾二
dc.date.accessioned2012-08-01T01:30:01Z
dc.date.available2012-08-01T01:30:01Z
dc.date.issued1998-12-06
dc.identifier.citationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,1998,67(5):287-297zh_CN
dc.identifier.issn0020-7608
dc.identifier.urihttp://dx.doi.org/doi:10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13385
dc.description.abstractA new algorithm for nonorthogonal valence bond (VB) method is presented by using symmetric group approach. In the present algorithm, a new function, called paired-permanent-determinant (PPD), is defined, which is an algebrant and has the same symmetry of a corresponding VB structure. The evaluation of a PPD is carried out by using a recursion formula similar to the Laplace expansion method for determinants. An overlap matrix element in the spin-free VB method may be obtained by evaluating a corresponding PPD, while the Hamiltonian matrix element is expressed in terms of the products of electronic integrals and sub-PPDs. In the present work, some important properties of PPDs are discussed, and the primary procedure for the evaluation of PPD is deduced. Furthermore, the expressions for evaluating both the overlap and Hamiltonian matrix elements are also given in details, which are essential to develop an efficient algorithm for nonorthogonal VB calculations. In the present study, some further effective technical considerations will be adopted, and a new ab initio VB program will be introduced. (C) 1998 John Wiley & Sons, Inc.zh_CN
dc.language.isoenzh_CN
dc.publisherJOHN WILEY & SONS INCzh_CN
dc.subjectvalence bond theoryzh_CN
dc.subjectsymmetric group approachzh_CN
dc.subjectpaired-permanent-determinantzh_CN
dc.subjectab initiozh_CN
dc.subjectnonorthogonalzh_CN
dc.titleEfficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressionszh_CN
dc.typeArticlezh_CN


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record