3 papers
physics.chem-ph2025
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…
physics.chem-ph2025
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…
physics.chem-ph2025
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…