GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals

Xuecheng Shao, Wenhui Mi, Michele Pavanello

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizsäcker functional in the region of low-density/high reduced density gradient. This behavior is crucial when these functionals are employed in subsystem DFT simulations to approximate the nonadditive kinetic energy. We propose a GGA nonadditive kinetic energy functional which mimics the good behavior of nonlocal functionals, retaining the computational complexity of typical semilocal functionals. Crucially, this functional depends on the inter-subsystem density overlap. The new functional reproduces Kohn-Sham DFT and benchmark CCSD(T) interaction energies of weakly interacting dimers in the S22-5 and S66 test sets with a mean absolute deviation well below 1 kcal/mol.

Original languageEnglish (US)
Pages (from-to)3455-3461
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume17
Issue number6
DOIs
StatePublished - Jun 8 2021

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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