Some applications of local density functional theory to the calculation of reaction energetics
- 1 March 1993
- journal article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 85 (1-3) , 127-136
- https://doi.org/10.1007/bf01374583
Abstract
No abstract availableKeywords
This publication has 31 references indexed in Scilit:
- Approximate density functional theory as a practical tool in molecular energetics and dynamicsChemical Reviews, 1991
- Calculation of molecular geometries and energies by a local density functional approachInternational Journal of Quantum Chemistry, 1991
- A comparative study of density functional models to estimate molecular atomization energiesThe Journal of Chemical Physics, 1990
- Molecular dipole moments and polarizabilities from local density functional calculations: Application to DNA base pairsThe Journal of Chemical Physics, 1990
- Energy Density Functional Theory of Many-Electron SystemsPublished by Springer Nature ,1990
- An all-electron numerical method for solving the local density functional for polyatomic moleculesThe Journal of Chemical Physics, 1990
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986
- Total-energy differences: Sources of error in local-density approximationsPhysical Review B, 1985
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965