Local-density-functional total energy gradients in the linear combination of Gaussian-type orbitals method
- 1 December 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 42 (11) , 6354-6359
- https://doi.org/10.1103/physreva.42.6354
Abstract
Gradients of the total energy with respect to nuclear coordinates within the linear combination of Gaussian-type orbitals approach to local-density-functional theory are discussed. We explicitly include the effects of the fitting procedures for both the direct Coulomb and the exchange-correlation energies in the evaluation of the energy-gradient expression.Keywords
This publication has 17 references indexed in Scilit:
- Second and third derivatives of the linear combination of Gaussian type orbitals–local spin density energyThe Journal of Chemical Physics, 1990
- Analytical gradient of the linear combination of Gaussian-type orbitals—local spin density energyThe Journal of Chemical Physics, 1989
- The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integrationThe Journal of Chemical Physics, 1988
- Force and virial formula in the linear combination of atomic orbitalsmethod and its application to oxygen chemisorption on the Al(111) and Mg(0001) surfacesPhysical Review B, 1984
- Local-density-functional approach to all-trans-polyacetylenePhysical Review B, 1983
- Simultaneous Relaxation of Nuclear Geometries and Electric Charge Densities in Electronic Structure TheoriesPhysical Review Letters, 1983
- Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayersPhysical Review B, 1982
- On first-row diatomic molecules and local density modelsThe Journal of Chemical Physics, 1979
- On some approximations in applications of Xα theoryThe Journal of Chemical Physics, 1979
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969