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A simple fragment-based method for van der Waals corrections over density functional theory

By Prasanta Bandyopadhyay and others at
LogoIndian Institute of Technology Kanpur
Modelling intermolecular noncovalent interactions between large molecules remains a challenge for electron structure theory community. This is due to the high cost of calculating electron correlation energy. Fragment-based methods usually fare well in reducing the cost of computations in such systems while quantum Drude oscillators turn out to be a... Show more
December 8, 2021
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A simple fragment-based method for van der Waals corrections over density functional theory
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