13 papers
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…
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…
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…
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…
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…