469 citations · 896 across the 27 of their papers we have counts for
3 papers · 1 filter
Efficient quantum computation of molecular forces and other energy gradients
Thomas E. O'Brien, Michael Streif, Nicholas C. Rubin +12
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the comp…
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…
Multi-car paint shop optimization with quantum annealing
Sheir Yarkoni, Alex Alekseyenko, Michael Streif +3
We present a generalization of the binary paint shop problem (BPSP) to tackle an automotive industry application, the multi-car paint shop (MCPS) problem. The objective of the opti…