469 citations · 896 across the 27 of their papers we have counts for
32 papers
Efficient Block Encodings for Ensembles of Molecular Hamiltonians
Cristian L. Cortes, Andrew J. Jenkins, William Pol +8
Accurately characterizing molecular properties and reactivity often requires electronic-structure calculations across an ensemble of molecular geometries. Quantum algorithms that p…
Benchmarking a randomized quantum algorithm for estimating expectation values of molecular observables
Anna Schroeder, Gian-Luca R. Anselmetti, Matthias Degroote +5
Randomized quantum algorithms for the estimation of expectation values of molecular observables offer a promising route to early fault-tolerant quantum advantage by trading circuit…
Improving the runtime of quantum phase estimation for chemistry through basis set optimization
Pauline J. Ollitrault, Jerome F. Gonthier, Dario Rocca +5
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by…
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…
Dividing and Conquering the Van Vleck Catastrophe
Sophia Simon, Gian-Luca R. Anselmetti, Raffaele Santagati +4
The quantum-computational cost of determining ground state energies through quantum phase estimation depends on the overlap between an easily preparable initial state and the targe…
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…