Local spins: Improving the treatment for single determinant wave functions

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The decomposition of the expectation value 〈S 2〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.

Original languageEnglish
Pages (from-to)172-174
Number of pages3
JournalChemical Physics Letters
Volume539-540
DOIs
Publication statusPublished - Jun 29 2012

Fingerprint

Wave functions
determinants
wave functions
Decomposition
decomposition
requirements
Electrons
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Local spins : Improving the treatment for single determinant wave functions. / Mayer, I.

In: Chemical Physics Letters, Vol. 539-540, 29.06.2012, p. 172-174.

Research output: Contribution to journalArticle

@article{b55415fdf1144060bc0cbf321f279169,
title = "Local spins: Improving the treatment for single determinant wave functions",
abstract = "The decomposition of the expectation value 〈S 2〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.",
author = "I. Mayer",
year = "2012",
month = "6",
day = "29",
doi = "10.1016/j.cplett.2012.04.056",
language = "English",
volume = "539-540",
pages = "172--174",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

TY - JOUR

T1 - Local spins

T2 - Improving the treatment for single determinant wave functions

AU - Mayer, I.

PY - 2012/6/29

Y1 - 2012/6/29

N2 - The decomposition of the expectation value 〈S 2〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.

AB - The decomposition of the expectation value 〈S 2〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.

UR - http://www.scopus.com/inward/record.url?scp=84862668766&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84862668766&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2012.04.056

DO - 10.1016/j.cplett.2012.04.056

M3 - Article

AN - SCOPUS:84862668766

VL - 539-540

SP - 172

EP - 174

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -