281 citations · 1.4k across the 17 of their papers we have counts for
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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…
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…
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…