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Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath

Mauger, Nastasia et al.
Infoscience · Papers
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atomicchemistrymaterials-sciencemultidisciplinaryphysicalphysicsscience-technology-other-topics
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQEs) in molecular simulations: the adaptive quantum thermal bath (adQTB). In this method, zero-point energy is introduced through a generalized Langevin thermostat designed to precis
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