87 citations · 157 across the 3 of their papers we have counts for
10 papers
Decomposed Mean-Field Simulations of Local Properties in Condensed Phases
Janus J. Eriksen
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decompos…
Incremental Treatments of the Full Configuration Interaction Problem
Janus J. Eriksen, Jürgen Gauss
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-e…
The Shape of Full Configuration Interaction to Come
Janus J. Eriksen
We present a perspective on what the future holds for full configuration interaction (FCI) theory, with an emphasis on conceptual rather than technical details. Upon revisiting the…
Mean-Field Density Matrix Decompositions
Janus J. Eriksen
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and p…
Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theory
Janus J. Eriksen, Jürgen Gauss
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, groun…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…