Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction
Abstract
- Publication:
-
Journal of Physical Chemistry A
- Pub Date:
- October 2007
- DOI:
- 10.1021/jp074167r
- Bibcode:
- 2007JPCA..11110861Y