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6 papers
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…
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,…
Classical optimisation of reduced density matrix estimations with classical shadows using N-representability conditions under shot noise considerations
Gian-Luca R. Anselmetti, Matthias Degroote, Nikolaj Moll +2
Classical shadow tomography has become a powerful tool in learning about quantum states prepared on a quantum computer. Recent works have used classical shadows to variationally en…
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…
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…