3 citations · 3 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2024
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…
physics.chem-ph2024
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…
physics.chem-ph2023★ 3 cited
Symmetrization of Localized Molecular Orbitals
Jonas Greiner, Janus J. Eriksen
We present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact…