Published August 2010
| Version v1
Journal article
Partition density-functional theory
- 1. Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States)
- 2. Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, New Jersey 08854 (United States) and Department of Chemistry, Princeton University, Washington Road, Princeton, New Jersey 08544 (United States)
- 3. Departments of Physics and of Chemistry, University of California, Irvine, California 92697 (United States)
Description
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.
Additional details
Identifiers
- DOI
- 10.1103/PhysRevA.82.024501;
- arXiv
- arXiv:0901.0942v2;
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 82
- Journal Issue
- 2
- Journal Page Range
- p. 024501-024501.4
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 42043388
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- DENSITY; DENSITY FUNCTIONAL METHOD; MOLECULES; PARTITION; POTENTIALS
- Descriptors DEC
- CALCULATION METHODS; PHYSICAL PROPERTIES; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2010 The American Physical Society