129 citations · 407 across the 12 of their papers we have counts for
12 papers
Enhanced diastereocontrol via strong light-matter interactions in an optical cavity
Nam Vu, Grace M. McLeod, Kenneth Hanson +1
The enantiopurification of racemic mixtures of chiral molecules is important for a range of applications. Recent work has shown that chiral group-directed photoisomerization is a p…
Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms
Cristian L. Cortes, A. Eugene DePrince, Stephen K. Gray
Quantum subspace diagonalization (QSD) algorithms have emerged as a competitive family of algorithms that avoid many of the optimization pitfalls associated with parameterized quan…
Challenges for variational reduced-density-matrix theory: Total angular momentum constraints
Run R. Li, Nicholas C. Rubin, A. Eugene DePrince
The variational two-electron reduced density matrix (v2RDM) method is generalized for the description of total angular momentum () and projection of total angular momentum ($M_{…
Reduced-density-matrix-based ab initio cavity quantum electrodynamics
Joel D. Mallory, A. Eugene DePrince
A reduced-density-matrix (RDM)-based approach to {\em ab initio} cavity quantum electrodynamics (QED) is developed. The expectation value of the Pauli-Fierz Hamiltonian is expresse…
Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment
Marcus D. Liebenthal, Nam Vu, A. Eugene DePrince
The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light-matter coupling within the framework of cavity q…
pq: A tool for prototyping many-body methods for quantum chemistry
Nicholas C. Rubin, A. Eugene DePrince
pq is a C++ accelerated Python library designed to generate equations for many-body quantum chemistry methods and to realize proof-of-concept implementations of these equ…
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory
A. Eugene DePrince
Quantum electrodynamics coupled-cluster (QED-CC) theory is used to model vacuum-field-induced changes to ground-state properties of a series of sodium halide compounds (NaX, X = F,…
The Chronus Quantum (ChronusQ) Software Package
David B. Williams-Young, Alessio Petrone, Shichao Sun +12
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging proble…
The role of orbital angular momentum constraints in the variational optimization of the two-electron reduced-density matrix
Run R. Li, A. Eugene DePrince
The direct variational determination of the two-electron reduced-density matrix (2-RDM) is usually carried out under the assumption that the 2-RDM is a real-valued quantity. Howeve…
Spatial and spin symmetry breaking in semidefinite-programming-based Hartree-Fock theory
Daniel R. Nascimento, A. Eugene DePrince
The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [Phys. Rev. A 89, 010502(R)…
On the relationship between parametric two-electron reduced-density-matrix methods and the coupled electron pair approximation
A. Eugene DePrince, David A. Mazziotti
Parametric two-electron reduced-density-matrix (p-2RDM) methods have enjoyed much success in recent years; the methods have been shown to exhibit accuracies greater than coupled cl…
Theoretical study of the implications of causality when inferring metamaterial properties
A. Eugene DePrince, Stephen K. Gray
The usual procedures to extract effective refractive indices for negative-index metamaterials are complicated by branching ambiguities in the inverse cosine function. The existing…