PARALLEL SOLUTION OF THE HARTREE–FOCK PROBLEM FOR GRAPHENE MOLECULE: SCALABILITY AND HYPEREFFICIENCY
Saint-Petersburg State University of Information Technologies, Mechanics and Optics; student
D. . Spelnikov
Saint Petersburg National Research University of Information Technologies, Mechanics and Optics; eScience Research Institute; junior scientific researcher
V. G. Maslov
ITMO University, Saint Petersburg, 197101, Russian Federation ; Professor
A. V. Boukhanovsky
ITMO University, Saint Petersburg, 197101, Russian Federation; Director
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Abstract. A method of parallel solution of Hartree–Fock problem based on DC algorithm is considered. Calculation of the self-consistency problem solution is partly carried out with local processors to minimize the computational time.
Keywords:
self-consistency problem, grapheme, parallel algorithm, Hartree–Fock problem, computation time minimization, quantum chemistry, scalability
