The Projector-Augmented Plane Wave Method Applied to Molecular Bonding
- 1 December 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 103 (49) , 10588-10601
- https://doi.org/10.1021/jp9929770
Abstract
No abstract availableKeywords
This publication has 31 references indexed in Scilit:
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999
- Electric-field-gradient calculations using the projector augmented wave methodPhysical Review B, 1998
- Packing Transitions in Nanosized Li ClustersPhysical Review Letters, 1994
- Projector augmented-wave methodPhysical Review B, 1994
- Pseudopotential methods in condensed matter applicationsComputer Physics Reports, 1989
- Electronic structure of themolecule in the local-spin-density approximationPhysical Review A, 1988
- Density functional description of molecular bonding within the local spin density approximationThe Journal of Physical Chemistry, 1986
- Local Spin-Density Description of Multiple Metal-Metal Bonding:andPhysical Review Letters, 1983
- Metal-Metal Bonding in Cr-Cr and Mo-Mo Dimers: Another Success of Local Spin-Density TheoryPhysical Review Letters, 1983
- Bonding in the first-row diatomic molecules within the local spin-density approximationPhysical Review B, 1982