13 citations · 18 across the 6 of their papers we have counts for
3 papers · 1 filter
Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set
Jonas Greiner, Jürgen Gauss, Janus J. Eriksen
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbita…
Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction
Jonas Greiner, Jürgen Gauss, Janus J. Eriksen
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of refere…
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
Jonas Greiner, Ivan Gianni, Tommaso Nottoli +3
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FC…