38 citations · 140 across the 26 of their papers we have counts for
8 papers · 1 filter
Automated generation and execution of large-scale semidefinite programs for variational two-electron reduced density matrix theory
A. Eugene DePrince, Nicholas C. Rubin
The variational two-electron reduced density matrix (v2RDM) method provides a wave-function-free approach to the description of strong electron correlation whose computational cost…
A constructive solution to the -representability problem
Nicholas C. Rubin, A. Eugene DePrince
We present an instantiation of the constructive solution to the fermionic quantum marginal problem by building the complete family of two-body witnesses at each level of a weighted…
Spectral amplification for ground-state energy estimation of electronic structure in first quantization
Alicja Dutkiewicz, Alec F. White, Guang Hao Low +6
We demonstrate an asymptotic gate complexity improvement in first-quantized ground-state energy estimation of electronic structure Hamiltonians in a plane wave basis by employing t…
Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory
Stephen H. Yuwono, Katie A. Crouch, A. Eugene DePrince
Frequency-dependent linear and quadratic response functions are implemented for a cavity quantum electrodynamics (QED) generalization of Hartree-Fock (HF) theory. Dynamic electric…
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
Shiv Upadhyay, Agam Shayit, Tianyuan Zhang +3
Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due t…
Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase Approximation
A. Eugene DePrince, Stephen H. Yuwono, Henk Eshuis
It is well known that the ground-state correlation energy from the particle-hole channel of the random phase approximation (RPA) is formally equivalent to that from a simplified co…
Near-frustration-free electronic structure Hamiltonian representations and lower bound certificates
Nicholas C. Rubin, Guang Hao Low, A. Eugene DePrince
Hamiltonian representations based on the sum-of-squares (SOS) hierarchy provide rigorous lower bounds on ground-state energies and facilitate the design of efficient classical and…
Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled-Cluster for Open-Shell Systems: TD-EA/IP-EOMCC
P. D. Varuna S. Pathirage, Stephen H. Yuwono, Xiaosong Li +1
We present a combined imaginary-time/real-time time-dependent (TD) approach for evaluating linear absorption spectra of open-shell systems at the electron attachment (EA) and ioniz…