60 citations · 237 across the 12 of their papers we have counts for
4 papers · 1 filter
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…
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…
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…
Examining Convergence of Cluster Perturbation Theory and Cluster Coupled Cluster for J1-J2 Heisenberg Spin Lattices
Jeffrey Keyes, Carlos Jimenez-Hoyos
In previous work, it was shown that using the cluster mean field(cMF) wavefunction as the zeroth order wavefunction for perturbation theory and coupled cluster produces a reasonabl…