Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction

Published
Publication Journal of Chemical Theory and Computation
Authors
Shin, H., K. Gasperich, T. Rojas, A. T. Ngo, J. T. Krogel, and A. Benali
Publication Date
Name of Publication Source
Journal of Chemical Theory and Computation
Publisher
ACS Publications
DOI
10.1021/acs.jctc.4c00335
Source Link
https://doi.org/10.1021/acs.jctc.4c00335