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GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
- Source :
- Journal of Chemical Theory and Computation. 17:3455-3461
- Publication Year :
- 2021
- Publisher :
- American Chemical Society (ACS), 2021.
-
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.
- Subjects :
- 2019-20 coronavirus outbreak
Density gradient
Coronavirus disease 2019 (COVID-19)
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
FOS: Physical sciences
Thermodynamics
High density
Kinetic energy
01 natural sciences
Physics - Chemical Physics
0103 physical sciences
Physics::Atomic and Molecular Clusters
Physics::Chemical Physics
Physical and Theoretical Chemistry
Chemical Physics (physics.chem-ph)
Physics
Condensed Matter - Materials Science
Quantum Physics
010304 chemical physics
Intermolecular force
Materials Science (cond-mat.mtrl-sci)
Computational Physics (physics.comp-ph)
Computer Science Applications
Absolute deviation
Quantum Physics (quant-ph)
Physics - Computational Physics
Subjects
Details
- ISSN :
- 15499626 and 15499618
- Volume :
- 17
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation
- Accession number :
- edsair.doi.dedup.....2a07d4704ab3895801a6d3ca53ce8994