307 citations · 1k across the 20 of their papers we have counts for
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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…
Analytical Ground- and Excited-State Gradients for Molecular Electronic Structure Theory from Hybrid Quantum/Classical Methods
Robert M. Parrish, Gian-Luca R. Anselmetti, Christian Gogolin
We develop analytical gradients of ground- and excited-state energies with respect to system parameters including the nuclear coordinates for the hybrid quantum/classical multistat…
Towards the Simulation of Large Scale Protein-Ligand Interactions on NISQ-era Quantum Computers
Fionn D. Malone, Robert M. Parrish, Alicia R. Welden +6
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid meth…
Local, Expressive, Quantum-Number-Preserving VQE Ansatze for Fermionic Systems
Gian-Luca R. Anselmetti, David Wierichs, Christian Gogolin +1
We propose VQE circuit fabrics with advantageous properties for the simulation of strongly correlated ground and excited states of molecules and materials under the Jordan-Wigner m…
Quantum Filter Diagonalization with Double-Factorized Hamiltonians
Jeffrey Cohn, Mario Motta, Robert M. Parrish
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schrödinger equation…