Range-separated double-hybrid density-functional theory applied to periodic systems
Abstract
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}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 = 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.
Keywords
Cite
@article{arxiv.1506.06467,
title = {Range-separated double-hybrid density-functional theory applied to periodic systems},
author = {Giuseppe Sansone and Bartolomeo Civalleri and Denis Usvyat and Julien Toulouse and Kamal Sharkas and Lorenzo Maschio},
journal= {arXiv preprint arXiv:1506.06467},
year = {2015}
}