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Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals
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DOI：10.1021/acs.jctc.8b00062.png)
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Abstract
En 中文
Local hybrid functionals, that is, functionals with local dependence on the exact exchange energy density, generalize the popular class of global hybrid functionals and extend the applicability of density functional theory to electronic structures that require an accurate description of static correlation. However, the higher computational cost compared to conventional Kohn-Sham density functional theory restrained their widespread application. Here, we present a low-prefactor, linear-scaling method to evaluate the local hybrid exchange-correlation potential as well as the corresponding nuclear forces by employing a seminumerical integration scheme. In the seminumerical scheme, one integration in the electron repulsion integrals is carried out analytically and the other one is carried out numerically, employing an integration grid. A high computational efficiency is achieved by combining the preLinK method [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 2013 138, 134114] with explicit screening of integrals for batches of grid points to minimize the screening overhead. This new method, denoted as preLinX, provides an 8-fold performance increase for a DNA fragment containing four base pairs as compared to existing S- and P-junction-based methods. In this way, our method allows for the evaluation of local hybrid functionals at a cost similar to that of global hybrid functionals. The linear-scaling behavior, efficiency, accuracy, and multinode parallelization of the presented method is demonstrated for large systems containing more than 1000 atoms.
Keywords:
HARTREE-FOCK EXCHANGE
CARTESIAN GAUSSIAN FUNCTIONS
AB-INITIO CALCULATION
PSEUDOSPECTRAL METHOD
POLYATOMIC-MOLECULES
HILBERT CURVE
COMPUTATION
IMPLEMENTATION
EQUATIONS
INTEGRALS
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