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- W4299891053 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 $mu$ = 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." @default.
- W4299891053 created "2022-10-03" @default.
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- W4299891053 date "2015-06-22" @default.
- W4299891053 modified "2023-09-30" @default.
- W4299891053 title "Range-separated double-hybrid density-functional theory applied to periodic systems" @default.
- W4299891053 doi "https://doi.org/10.48550/arxiv.1506.06467" @default.
- W4299891053 hasPublicationYear "2015" @default.
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