60 citations · 237 across the 12 of their papers we have counts for
Showing 2026 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2026
Utilizing a Perturbative Inverse of the Hamiltonian to Improve Lanczos Diagonalization
Jeffrey Keyes, Carlos Jimenez-Hoyos
The use of the shifted inverse Hamiltonian in the Lanczos algorithm is examined. We present a perturbative inverse and demonstrate that the Krylov subspace formed from it is better…
physics.chem-ph2026
Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition
Jeffrey Keyes, Carlos Jimenez-Hoyos
We propose the use of an a priori localization method based on separating the molecule into fragments to generate a wavefunction suitable for post Hartree-Fock methods. A quasi-New…
physics.chem-ph2026
Examination of Cluster Based Methods to Fermionic Systems
Jeffrey Keyes, Carlos Jimenez-Hoyos
We present the cluster mean field(cMF) and its extensions into perturbation theory(cPT) and coupled cluster(cCC) methods for fermionic systems. We discuss how the commutation rules…