Kinetic energy-free Hartree–Fock equations: an integral formulation

• DOI: 10.1007/s10910-022-01374-3
• Publication Date: 2022-07-18T17:02:36Z
• Authors: Stig Rune Jensen; Antoine Durdek; Magnar Bjørgve; Peter Wind; Tor Flå; Luca Frediani
• Keywords: Solver; Python; Operator (biology); Hamiltonian (control theory)

Abstract We have implemented a self-consistent field solver for Hartree–Fock calculations, by making use of Multiwavelets and Multiresolution Analysis. show how such is inherently preconditioned steepest descent method therefore good starting point rapid convergence. A distinctive feature our implementation the absence any reference to kinetic energy operator. This desirable when are employed, because differential operators as Laplacian in challenging represent correctly. The theoretical framework described detail algorithm both presented paper made available Python notebook. Two simple examples presented, highlighting main features implementation: arbitrary predefined precision, robust convergence,