659 citations · 2.2k across the 25 of their papers we have counts for
25 papers
Improved precision scaling for simulating coupled quantum-classical dynamics
Sophia Simon, Raffaele Santagati, Matthias Degroote +3
We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example,…
Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory
Cristian L. Cortes, Matthias Loipersberger, Robert M. Parrish +9
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we co…
Fault-tolerant quantum computation of molecular observables
Mark Steudtner, Sam Morley-Short, William Pol +8
Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, compara…
Interaction Energies on Noisy Intermediate-Scale Quantum Computers
Matthias Loipersberger, Fionn D. Malone, Alicia R. Welden +7
The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorith…
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…