8 citations · 11 across the 2 of their papers we have counts for
7 papers
Transferability of Atom-Based Neural Networks
Frederik Ø. Kjeldal, Janus J. Eriksen
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local…
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…
Atomic Decompositions of Periodic Electronic-Structure Simulations
Luna Zamok, Janus J. Eriksen
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional the…
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…
Properties of Local Electronic Structures
Frederik Ø. Kjeldal, Janus J. Eriksen
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the at…
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…