60 citations · 237 across the 12 of their papers we have counts for
14 papers
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…
Approaching the Full Configuration Interaction Low-Energy Spectrum from an Arbitrary Reference Subspace
Carlos A. Jiménez-Hoyos
In a previous work (arXiv:2010.02027) we showed how the full configuration interaction (FCI) ground state energy can be obtained as a functional of an arbitrary reference wavefunct…
Approaching the Full Configuration Interaction Ground State from an Arbitrary Wavefunction with Gradient Descent and Quasi-Newton Algorithms
Carlos A. Jiménez-Hoyos
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $…
Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
Henrik R. Larsson, Carlos A. Jiménez-Hoyos, Garnet Kin-Lic Chan
Simple wavefunctions of low computational cost but which can achieve qualitative accuracy across the whole potential energy surface (PES) are of relevance to many areas of electron…
On a dual representation of the Goldstone manifold
Carlos A. Jiménez-Hoyos, Rayner R. Rodríguez-Guzmán, Thomas M. Henderson +1
An intrinsic wavefunction with a broken continuous symmetry can be rotated with no energy penalty leading to an infinite set of degenerate states known as a Goldstone manifold. In…
Five years of density matrix embedding theory
Sebastian Wouters, Carlos A. Jiménez-Hoyos, Garnet K. -L. Chan
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for qu…
A cluster-based mean-field and perturbative description of strongly correlated fermion systems. Application to the 1D and 2D Hubbard model
Carlos A. Jiménez-Hoyos, Gustavo E. Scuseria
We introduce a mean-field and perturbative approach, based on clusters, to describe the ground state of fermionic strongly-correlated systems. In cluster mean-field, the ground sta…
Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of nonorthogonal symmetry-projected Slater determinants
R. Rodríguez-Guzmán, Carlos A. Jiménez-Hoyos, Gustavo E. Scuseria
The few determinant (FED) methodology, introduced in our previous works for 1D lattices, is here adapted for the repulsive two-dimensional Hubbard model at half-filling and with fi…
Multi-reference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model
R. Rodríguez-Guzmán, Carlos A. Jiménez-Hoyos, Gustavo E. Scuseria
A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fr…
Symmetry-projected Wave Functions in Quantum Monte Carlo Calculations
Hao Shi, Carlos A. Jiménez-Hoyos, R. Rodríguez-Guzmán +2
We consider symmetry-projected Hartree--Fock trial wave functions in constrained-path Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed Hartree--Fock…
Multi-reference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model
R. Rodríguez-Guzmán, Carlos A. Jiménez-Hoyos, R. Schutski +1
We present a multi-reference configuration mixing scheme for describing ground and excited states, with well defined spin and space group symmetry quantum numbers, of the one-dimen…