期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 18, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4867195
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资金
- Swiss NSF [200021-121577/1, PBELP2_143559]
- EPFL
- Swiss National Science Foundation (SNF) [PBELP2_143559] Funding Source: Swiss National Science Foundation (SNF)
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter-and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation. (C) 2014 AIP Publishing LLC.
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