307 citations · 620 across the 10 of their papers we have counts for
10 papers
Accelerating CCSD(T) on Graphical Processing Units (GPUs)
O. Jonathan Fajen, Joseph E. Kelly, Edward G. Hohenstein +1
Coupled cluster with singles, doubles and perturbative triples (CCSD(T)) often provides ground state correlation energies within "chemical accuracy," but suffers from high computat…
Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline
Myles C. Silfies, Arshad Mehmood, Grzegorz Kowzan +3
Salicylidenaniline (SA) is an archetypal system for excited-state intramolecular proton transfer (ESIPT) in non-planar systems. Multiple channels for relaxation involving both the…
Accelerating Quantum Computations of Chemistry Through Regularized Compressed Double Factorization
Oumarou Oumarou, Maximilian Scheurer, Robert M. Parrish +2
We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulati…
Efficient Quantum Analytic Nuclear Gradients with Double Factorization
Edward G. Hohenstein, Oumarou Oumarou, Rachael Al-Saadon +4
Efficient representations of the Hamiltonian such as double factorization drastically reduce circuit depth or number of repetitions in error corrected and noisy intermediate scale…
Rank-reduced coupled-cluster III. Tensor hypercontraction of the doubles amplitudes
Edward G. Hohenstein, B. Scott Fales, Robert M. Parrish +1
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion int…
Hybrid Quantum/Classical Derivative Theory: Analytical Gradients and Excited-State Dynamics for the Multistate Contracted Variational Quantum Eigensolver
Robert M. Parrish, Edward G. Hohenstein, Peter L. McMahon +1
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide v…