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)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy