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Nonadiabatic Nuclear-Electron Dynamics: A Quantum Computing Approach.
Kovyrshin A, Skogh M, Tornberg L, Broo A, Mensa S, Sahin E, Symons BCB, Crain J, Tavernelli I. Kovyrshin A, et al. Among authors: crain j. J Phys Chem Lett. 2023 Aug 10;14(31):7065-7072. doi: 10.1021/acs.jpclett.3c01589. Epub 2023 Aug 1. J Phys Chem Lett. 2023. PMID: 37527463
Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals.
Nykänen A, Miller A, Talarico W, Knecht S, Kovyrshin A, Skogh M, Tornberg L, Broo A, Mensa S, Symons BCB, Sahin E, Crain J, Tavernelli I, Pavošević F. Nykänen A, et al. Among authors: crain j. J Chem Theory Comput. 2023 Dec 26;19(24):9269-9277. doi: 10.1021/acs.jctc.3c01091. Epub 2023 Dec 11. J Chem Theory Comput. 2023. PMID: 38081802
206 results