Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]

Since the advent of hybrid functional in 1993, it has become a main quantum chemical tool for the calculation of energies and properties of molecular systems. Following the introduction of long-range corrected hybrid scheme for density functional theory a decade later, the applicability of the hybri...

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Bibliographic Details
Published in:	The Journal of chemical physics 2015-10, Vol.143 (14), p.144112-144112
Main Authors:	Song, Jong-Won, Hirao, Kimihiko
Format:	Article
Language:	eng
Subjects:	BOUNDARY CONDITIONS Computing time DENSITY FUNCTIONAL METHOD Density functional theory Diamonds Error functions EVALUATION Exchanging FUNCTIONALS HARTREE-FOCK METHOD HYBRIDIZATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTEGRALS Mathematical analysis MATHEMATICAL METHODS AND COMPUTING NONLINEAR OPTICS Operators (mathematics) Optical properties Organic chemistry Physics Quantum chemistry
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Summary:	Since the advent of hybrid functional in 1993, it has become a main quantum chemical tool for the calculation of energies and properties of molecular systems. Following the introduction of long-range corrected hybrid scheme for density functional theory a decade later, the applicability of the hybrid functional has been further amplified due to the resulting increased performance on orbital energy, excitation energy, non-linear optical property, barrier height, and so on. Nevertheless, the high cost associated with the evaluation of Hartree-Fock (HF) exchange integrals remains a bottleneck for the broader and more active applications of hybrid functionals to large molecular and periodic systems. Here, we propose a very simple yet efficient method for the computation of long-range corrected hybrid scheme. It uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. As a result, the two-Gaussian HF operator, which mimics the shape of the error function operator, reduces computational time dramatically (e.g., about 14 times acceleration in C diamond calculation using periodic boundary condition) and enables lower scaling with system size, while maintaining the improved features of the long-range corrected density functional theory.
ISSN:	0021-9606 1089-7690