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physics.chem-ph2020
Ab Initio Molecular Dynamics on Quantum Computers
Dmitry A. Fedorov, Matthew J. Otten, Stephen K. Gray +1
Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtaine…
physics.chem-ph2020★ 699 cited
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…