281 citations · 1.4k across the 17 of their papers we have counts for
17 papers
Ground States of Heisenberg Spin Clusters from Projected Hartree-Fock Theory
Shadan Ghassemi Tabrizi, Carlos A. Jiménez-Hoyos
We apply Projected Hartree-Fock theory (PHF) for approximating ground states of Heisenberg spin clusters. Spin-rotational, point-group and complex-conjugation symmetry are variatio…
Coupled cluster and perturbation theories based on a cluster mean-field reference applied to strongly correlated spin systems
Athanasios Papastathopoulos-Katsaros, Carlos A. Jiménez-Hoyos, Thomas M. Henderson +1
We introduce perturbation and coupled-cluster theories based on a cluster mean-field reference for describing the ground state of strongly-correlated spin systems. In cluster mean-…
Coupled-cluster impurity solvers for dynamical mean-field theory
Tianyu Zhu, Carlos A. Jimenez-Hoyos, James McClain +2
We describe the use of coupled-cluster theory as an impurity solver in dynamical mean-field theory (DMFT) and its cluster extensions. We present numerical results at the level of c…
On the Magnetic Structure of Density Matrices
Thomas M. Henderson, Carlos A. Jimenez-Hoyos, Gustavo E. Scuseria
The spin structure of wave functions is reflected in the magnetic structure of the one-particle density matrix. Indeed, for single determinants we can use either one to determine t…
Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians
Enrico Ronca, Zhendong Li, Carlos A. Jimenez-Hoyos +1
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to comput…
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan +18
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and…
A practical guide to density matrix embedding theory in quantum chemistry
Sebastian Wouters, Carlos A. Jiménez-Hoyos, Qiming Sun +1
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is…
Composite fermion-boson mapping for fermionic lattice models
Jinmo Zhao, Carlos A. Jimenez-Hoyos, Gustavo E. Scuseria +4
We present a mapping of elementary fermion operators onto a quadratic form of composite fermionic and bosonic operators. The mapping is an exact isomorphism as long as the physical…
Lie Algebraic Similarity Transformed Hamiltonians for Lattice Model Systems
Jacob M. Wahlen-Strothman, Carlos A. Jimenez-Hoyos, Thomas M. Henderson +1
We present a class of Lie algebraic similarity transformations generated by exponentials of two-body on-site hermitian operators whose Hausdorff series can be summed exactly withou…
Polyradical character and spin frustration in fullerene molecules: An ab initio non-collinear Hartree--Fock study
Carlos A. Jiménez-Hoyos, R. Rodríguez-Guzmán, Gustavo E. Scuseria
Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the Hückel model. This is consistent with the restricted nature of the indep…
Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration
Yao Cui, Ireneusz W. Bulik, Carlos A. Jimenez-Hoyos +2
We study the spectra of the molecular orbital Hessian (stability matrix) and random-phase approximation Hamiltonian of broken-symmetry Hartree-Fock solutions, focusing on zero eige…
Excited electronic states from a variational approach based on symmetry-projected Hartree--Fock configurations
Carlos A. Jiménez-Hoyos, R. Rodríguez-Guzmán, Gustavo E. Scuseria
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions bas…
Multi-component symmetry-projected approach for molecular ground state correlations
Carlos A. Jiménez-Hoyos, R. Rodríguez-Guzmán, Gustavo E. Scuseria
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dyn…
N-electron Slater determinants from non-unitary canonical transformations of fermion operators
Carlos A. Jimenez-Hoyos, R. Rodriguez-Guzman, Gustavo E. Scuseria
Mean-field methods such as Hartree-Fock (HF) or Hartree-Fock-Bogoliubov (HFB) constitute the building blocks upon which more elaborate many-body theories are based on. The HF and H…
Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model
R. Rodríguez-Guzmán, K. W. Schmid, Carlos A. Jiménez-Hoyos +1
We present a symmetry-projected configuration mixing scheme to describe ground and excited states, with well defined quantum numbers, of the two-dimensional Hubbard model with near…
Projected Hartree-Fock Theory
Carlos A. Jimenez-Hoyos, Thomas M. Henderson, Takashi Tsuchimochi +1
Projected Hartree-Fock theory (PHF) has a long history in quantum chemistry. PHF is here understood as the variational determination of an N-electron broken symmetry Slater determi…
Projected Quasiparticle Theory for Molecular Electronic Structure
Gustavo E. Scuseria, Carlos A. Jimenez-Hoyos, Thomas M. Henderson +2
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, sp…