38 citations · 140 across the 26 of their papers we have counts for
10 papers · 1 filter
Quantum Simulation of Realistic Materials in First Quantization Using Non-local Pseudopotentials
Dominic W. Berry, Nicholas C. Rubin, Ahmed O. Elnabawy +5
This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and…
Variational Determination of the Two-Electron Reduced Density Matrix: A Tutorial Review
A. Eugene DePrince
The two-electron reduced density matrix (2RDM) carries enough information to evaluate the electronic energy of a many-electron system. The variational 2RDM (v2RDM) approach seeks t…
Single reference treatment of strongly correlated H and H isomers with Richardson-Gaudin states
Paul A. Johnson, A. Eugene DePrince
Richardson-Gaudin (RG) states are employed as a variational wavefunction ansatz for strongly correlated isomers of H and H. In each case a single RG state describes the…
Ab initio methods for polariton chemistry
Jonathan J. Foley, Jonathan F. McTague, A. Eugene DePrince
Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecu…
Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
Grier M. Jones, Run. R. Li, A. Eugene DePrince +1
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic struc…
Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory
David B. Williams-Young, Stephen Yuwono, A. Eugene DePrince +1
With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schrödinger equa…
N-Representability Violations in Truncated Equation-of-Motion Coupled-Cluster Methods
Stephen H. Yuwono, A. Eugene DePrince
One-electron reduced density matrices (1RDMs) from equation-of-motion (EOM) coupled-cluster with single and double excitations (CCSD) calculations are analyzed to assess their N-re…
Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
Stephen H. Yuwono, Brandon C. Cooper, Tianyuan Zhang +2
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system…
Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories
Marcus D. Liebenthal, Nam Vu, A. Eugene DePrince
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to mod…
Fault-tolerant quantum simulation of materials using Bloch orbitals
Nicholas C. Rubin, Dominic W. Berry, Fionn D. Malone +8
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and samp…