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American Institute of Physics, The Journal of Chemical Physics, 10(143), p. 102811

DOI: 10.1063/1.4922996

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Range-separated double-hybrid density-functional theory applied to periodic systems

Journal article published in 2015 by Giuseppe Sansone, Bartolomeo Civalleri ORCID, Denis Usvyat ORCID, Julien Toulouse ORCID, Kamal Sharkas, Lorenzo Maschio
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This paper is available in a repository.

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Abstract

Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{ø}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of $μ$ = 0.5 bohr^{--1} for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ.