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Application of Grid technology in computational chemistry |
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| Authors: | Volokhov V M Varlamov D A Pivushkov A V Volokhova A V |
| Institution: | 1.Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432, Chernogolovka, Moscow Region, Russian Federation ;2.Institute of Experimental Mineralogy, Russian Academy of Sciences, 4 ul. Akad. Osip’yana, 142432, Chernogolovka, Moscow Region, Russian Federation ; |
| Abstract: | The key trends and prospects of development of computational chemistry that formed in the early 2010s are considered. The most advanced methods for solution of various types of challenges in the computational and quantum chemistry by calculations in the distributed environments (Grid) and on high-performance supercomputer installations and the application methods of parallel and distributed computations are demonstrated; the tailor-made technologies developed for these calculations are described. |
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