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

被引：19

作者：

Sansone, Giuseppe ^{[1
]}

Civalleri, Bartolomeo ^{[1
]}

Usvyat, Denis ^{[2
]}

Toulouse, Julien ^{[3
,4
]}

Sharkas, Kamal ^{[5
]}

Maschio, Lorenzo ^{[1
]}

机构：

[1] Univ Turin, Dipartimento Chim & NIS Nanostruct Interfaces & S, I-10125 Turin, Italy

[2] Univ Regensburg, Inst Phys & Theoret Chem, D-93040 Regensburg, Germany

[3] Univ Paris 06, Chim Theor Lab, UMR 7616, Sorbonne Univ, F-75005 Paris, France

[4] CNRS, Chim Theor Lab, UMR 7616, F-75005 Paris, France

[5] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 143卷 / 10期

关键词：

PLESSET PERTURBATION-THEORY; ELECTRON CORRELATION METHODS; LOCALIZED WANNIER FUNCTIONS; COUPLED-CLUSTER THEORY; LATTICE-CONSTANT; ISOTHERMAL COMPRESSIBILITY; COHESIVE ENERGY; NEON; APPROXIMATION; EFFICIENT;

D O I：

10.1063/1.4922996

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：11

共 137 条

[1] Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules [J].