Intel® Parallel Computing Center at Lomonosov Moscow State University

Principal Investigator:

Dr. Vladimir Mironov graduated in 2009. In 2013 he earned his Ph.D. degree from the Lomonosov Moscow State University and continued his research at the Department of Chemistry. His scientific interests are focused on computational biology and computer simulations of large molecular systems.


The aim of this project is to demonstrate potential of the Intel Xeon Phi™ coprocessor technology for solving quantum chemistry problems, using one of oldest and popular open-source quantum chemistry GAMESS software. Performance-critical sections of GAMESS code would be revised and rewritten to improve the performance and scalability on the modern parallel architectures such as Intel Xeon Phi™ coprocessor. During the course of the project we focus mostly on Hartree-Fock (HF) and density functional theory (DFT) methods. Next, parallelization strategies of fragment molecular orbitals (FMO) methods will be studied to maximize performance on this method on the Intel Xeon Phi™ coprocessor.


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