Sansone, Giuseppe and Civalleri, Bartolomeo and Usvyat, Denis and Toulouse, Julien and Sharkas, Kamal and Maschio, Lorenzo (2015) Range-separated double-hybrid density-functional theory applied to periodic systems. JOURNAL OF CHEMICAL PHYSICS, 143 (10): 102811. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)Abstract
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order Moller-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. (C) 2015 AIP Publishing LLC.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PLESSET PERTURBATION-THEORY; COUPLED-CLUSTER THEORY; ELECTRON CORRELATION METHODS; LOCAL CORRELATION METHODS; SOLID CARBON-DIOXIDE; GAUSSIAN-BASIS SETS; RARE-GAS DIMERS; MOLECULAR-CRYSTALS; QUANTUM-CHEMISTRY; LATTICE-CONSTANT; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Jun 2019 09:38 |
| Last Modified: | 07 Jun 2019 09:38 |
| URI: | https://pred.uni-regensburg.de/id/eprint/4832 |
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