Back to Search
Start Over
Constrained Density Functional Theory.
- Source :
-
Chemical Reviews . Jan2012, Vol. 112 Issue 1, p321-370. 50p. - Publication Year :
- 2012
-
Abstract
- The article offers information on the constrained density functional theory (CDFT) for practical calculations. It states that the development of modern CDFT were benefited through the original presentation foresight of CDFT, in the manner of its applications and formalism. It mentions that analytical gradients were implemented for CDFT to enable ab initio molecular dynamics in the state of charge constrained of Marcus electron transfer theory.
Details
- Language :
- English
- ISSN :
- 00092665
- Volume :
- 112
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Chemical Reviews
- Publication Type :
- Academic Journal
- Accession number :
- 70695870
- Full Text :
- https://doi.org/10.1021/cr200148b