Approximations in local density functional calculations for molecules and clusters: applications to C2and H2O
- 10 October 1986
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 19 (28) , L653-L657
- https://doi.org/10.1088/0022-3719/19/28/004
Abstract
Approximate expressions for the Coulomb U and exchange-correlation Exc energies in LDF theory for molecules and atomic clusters are discussed. Evaluating U using a constrained fit to the charge density leads to terms in the potential, derived from U, not discussed by previous workers. A method is described of evaluating Exc which is fast and requires only a fit to the charge density. Results of self-consistent pseudopotential calculations are given for the molecules C2 and H2O.Keywords
This publication has 8 references indexed in Scilit:
- Local density pseudopotential calculations for molecules: O2 and Mo2O2S2(S2)2−2The Journal of Chemical Physics, 1984
- Density functional calculations for H2O, NH3, and CO2 using localized muffin-tin orbitalsThe Journal of Chemical Physics, 1983
- Pseudopotentials that work: From H to PuPhysical Review B, 1982
- Bonding in the first-row diatomic molecules within the local spin-density approximationPhysical Review B, 1982
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980
- Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysisCanadian Journal of Physics, 1980
- On some approximations in applications of Xα theoryThe Journal of Chemical Physics, 1979
- A new computational approach to Slater’s SCF–Xα equationThe Journal of Chemical Physics, 1975