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Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat

Fuente: arXiv

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Bibliographic Details
Main Authors:	Kar, Ritama, Mandal, Sagarmoy, Thakkur, Vaishali, Meyer, Bernd, Nair, Nisanth N.
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics Materials Science Computational Physics
Online Access:	Acceder al recurso
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