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physics.chem-ph2019★ 40 cited
On the Numerical Solution of the Exact Factorization Equations
Graeme H. Gossel, Lionel Lacombe, Neepa T. Maitra
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schrödinger equation as two coupled equations, one for the nuclear wavef…
physics.chem-ph2018
The Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction
Graeme H. Gossel, Federica Agostini, Neepa T. Maitra
We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL {\bf 115}, 073001 (2015)] to show the role of the…