Size Consistent Excited States via Algorithmic Transformations between Variational Principles

• DOI: 10.1021/acs.jctc.7b00923
• Publication Date: 2017-11-15T21:59:32Z
• Authors: Jacqueline A. R. ...; Eric Neuscamman
• Keywords: Chemical Physics (physics.chem-ph); Physics - Chemical Physics; 0103 physical sciences; FOS: Physical sciences; 01 natural sciences

We demonstrate that a broad class of excited state variational principles is not size consistent. In light this difficulty, we develop and test an approach to optimization transforms between achieve selectivity, consistency, compatibility with quantum Monte Carlo. To complement our formal analysis, provide numerical examples confirm these properties how they contribute more black box states in