Hartree-Fock and Density Functional Calculations on Graphics Processing Unit
نویسندگان
چکیده
منابع مشابه
Parallelization of analytical Hartree±Fock and density functional theory Hessian calculations. Part I: parallelization of coupled- perturbed Hartree±Fock equations
Solving the coupled-perturbed Hartree±Fock (CPHF) equations is the most time consuming part in the analytical computation of second derivatives of the molecular energy with respect to the nuclei. This paper describes a unique parallelization approach for solving the CPHF equations. The computational load is divided by the nuclear perturbations and distributed evenly among the computing nodes. T...
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ژورنال
عنوان ژورنال: Acta Chimica Sinica
سال: 2021
ISSN: ['0567-7351']
DOI: https://doi.org/10.6023/a21020044