Linked Life Data

16095351

Source:http://linkedlifedata.com/resource/pubmed/id/16095351

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2005-8-12
pubmed:abstractText
An ab initio method is developed for variational grand-canonical molecular electronic structure of open systems based on the Gibbs-Peierls-Boguliobov inequality. We describe the theory and a practical method for performing the calculations within standard quantum chemistry codes using Gaussian basis sets. The computational effort scales similarly to the ground-state Hartree-Fock method. The quality of the approximation is studied on a hydrogen molecule by comparing to the exact Gibbs free energy, computed using full configuration-interaction calculations. We find the approximation quite accurate, with errors similar to those of the Hartree-Fock method for ground-state (zero-temperature) calculations. A further demonstration is given of the temperature effects on the bending potential curve for water. Some future directions and applications of the method are discussed. Several appendices give the mathematical and algorithmic details of the method.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jul
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
22
pubmed:volume
123
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
044112
pubmed:year
2005
pubmed:articleTitle
Variational grand-canonical electronic structure method for open systems.
pubmed:affiliation
Department of Physical Chemistry and the Lise Meitner Center for Quantum Chemistry, the Hebrew University of Jerusalem, Jerusalem 91904 Israel.
pubmed:publicationType
Journal Article