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20172025
most citedRecent developments in the PySCF program package

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cond-mat.mes-hall2017★ 32 cited

Unifying microscopic and continuum treatments of van der Waals and Casimir interactions

Prashanth S. Venkataram, Jan Hermann, Alexandre Tkatchenko +1

We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic trea…