Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics
Abstract
- Publication:
-
Journal of Physical Chemistry A
- Pub Date:
- February 2018
- DOI:
- 10.1021/acs.jpca.7b12000
- Bibcode:
- 2018JPCA..122.1781F