Improving the Performance of Hybrid Functional-Based...

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Journal of Chemical Theory and Computation 2017 / 04

Improving the Performance of Hybrid Functional-Based Molecular Dynamics Simulation through Screening of Hartree–Fock Exchange Forces

von Rudorff, Guido Falk, Jakobsen, Rasmus, Rosso, Kevin M., Blumberger, Jochen
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Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.6b01121
Date:
April, 2017
File:
PDF, 1.66 MB
english, 2017
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