Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace
- 1 March 1994
- journal article
- Published by Elsevier in Computational Materials Science
- Vol. 2 (2) , 244-248
- https://doi.org/10.1016/0927-0256(94)90105-8
Abstract
No abstract availableThis publication has 8 references indexed in Scilit:
- Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradientsReviews of Modern Physics, 1992
- Solution of Schrödinger’s equation for large systemsPhysical Review B, 1989
- Conjugate gradient minimization of the energy functional: A new method for electronic structure calculationPhysical Review B, 1989
- Molecular Dynamics andab initioTotal Energy CalculationsPhysical Review Letters, 1986
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Geometry optimization by direct inversion in the iterative subspaceJournal of Molecular Structure, 1984
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Convergence acceleration of iterative sequences. the case of scf iterationChemical Physics Letters, 1980