Affiliation:
1. Department of Chemistry, Virginia Commonwealth University, Richmond, VA, USA
Abstract
In this study, we conduct a comparative analysis of two density matrix construction methods: GMBE-DM, using the set-theoretical principle of inclusion/exclusion, and ADMA, based on the Mulliken–Mezey ansatz.
Funder
National Energy Research Scientific Computing Center
Virginia Commonwealth University
Publisher
Royal Society of Chemistry (RSC)