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9 papers · 1 filter
Fullqubit alchemist: Quantum algorithm for alchemical free energy calculations
Po-Wei Huang, Gregory Boyd, Gian-Luca R. Anselmetti +11
Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design, but it is a daunting task. The need to sample vast conformational spa…
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…
Reducing the runtime of fault-tolerant quantum simulations in chemistry through symmetry-compressed double factorization
Dario Rocca, Cristian L. Cortes, Jerome Gonthier +7
Quantum phase estimation based on qubitization is the state-of-the-art fault-tolerant quantum algorithm for computing ground-state energies in chemical applications. In this contex…
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…
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 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…