empirical potential fitting

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A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties.
Fan, Zheyong;Wang, Yanzhou;Gu, Xiaokun;Qian, Ping;Su, Yanjing;Ala-Nissila, Tapio;
2019 journal of physics condensed matter : an institute... DOI: 10.1088/1361-648X/ab... 261 views

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molecular dynamics simulation thermal conductivity genetic algorithm graphics processing units tersoff potential phonon dispersion