3 citations · 4 across the 4 of their papers we have counts for
4 papers · 1 filter
Numerical Integration of Slater Basis Functions Over Prolate Spheroidal Grids
Alexander Stark, Nathan Meier, Jeffrey Hatch +3
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the…
Taming the Virtual Space for Incremental Full Configuration Interaction
Jeffrey Hatch, Paul M. Zimmerman
Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly…
Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
Vaibhav Khanna, Bikash Kanungo, Jeffrey Hatch +2
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The ref…
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
Jeffrey P Hatch, Alan E Rask, Duy-Khoi Dang +1
Incremental full configuration interaction (iFCI) is polynomial-cost approach to the FCI limit of electronic structure. This article introduces the many-body basis set amelioration…