140 citations · 343 across the 6 of their papers we have counts for
6 papers
Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation
Athena Caesura, Cristian L. Cortes, William Pol +8
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. H…
Estimation of electrostatic interaction energies on a trapped-ion quantum computer
Pauline J. Ollitrault, Matthias Loipersberger, Robert M. Parrish +12
We present the first hardware implementation of electrostatic interaction energies using a trapped-ion quantum computer. As test system for our computation, we focus on the reducti…
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…
Drug design on quantum computers
Raffaele Santagati, Alan Aspuru-Guzik, Ryan Babbush +12
Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the c…
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
Joshua J. Goings, Alec White, Joonho Lee +6
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deplo…
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…