Linked Life Data

21229176

Source:http://linkedlifedata.com/resource/pubmed/id/21229176

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
15
pubmed:dateCreated
2011-3-31
pubmed:abstractText
Electronic structure theory faces many computational challenges in transition metal chemistry. Usually, density functional theory is the method of choice for theoretical studies on transition metal complexes and clusters mostly because it is the only feasible one, although its results are not systematically improvable. By contrast, multireference ab initio methods could provide a correct description of the electronic structure, but are limited to small molecules because of the tremendous computational resources required. In recent years, conceptually new ab initio methods emerged that turned out to be promising for theoretical coordination chemistry. We review and discuss two efficient parametrization schemes for the electronic wave function, the matrix product states and the complete-graph tensor network states. Their advantages are demonstrated at example transition metal complexes. Especially, tensor network states might provide the key to accurately describe strongly correlated and magnetic molecular systems in transition metal chemistry.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Apr
pubmed:issn
1463-9084
pubmed:author
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
13
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
6750-9
pubmed:year
2011
pubmed:articleTitle
New electron correlation theories for transition metal chemistry.
pubmed:affiliation
ETH Zurich, Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Str. 10, CH-8093 Zurich, Switzerland.
pubmed:publicationType
Journal Article