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physics.chem-ph2021★ 32 cited
Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath
Nastasia Mauger, Thomas Plé, Louis Lagardère +4
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bat…
physics.chem-ph2010★ 71 cited
Analysis of the quantum-classical Liouville equation in the mapping basis
Ali Nassimi, Sara Bonella, Raymond Kapral
The quantum-classical Liouville equation provides a description of the dynamics of a quantum subsystem coupled to a classical environment. Representing this equation in the mapping…