Marzari_AIMD_Part_One - MOLECULAR DYNAMICS (PLAY IT AGAIN...

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MOLECULAR DYNAMICS (PLAY IT AGAIN SAM) Nicola Marzari, DMSE, MIT Another pioneer of MD… You cannot step twice in the same river Heraclitus (Diels 91)
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Some history • MANIAC operational at Los Alamos in 1952 • Metropolis, Rosenbluth, Rosenbluth, Teller, and Teller (1953): Metropolis Monte Carlo method • Alder and Wainwright (Livermore 1956): dynamics of hard spheres • Vineyard (Brookhaven 1959-60): radiation damage in copper • Rahman (Argonne 1964): liquid argon • Car and Parrinello (Sissa 1985): ab-initio MD Newton’s second law: N coupled equations ) , , ( 1 2 2 N i i i r r F dt r d m G " G G G = • The force depends on positions only (not velocities) • The total energy of the system is conserved (microcanonical evolution)
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• If we have N particles, we need to specify positions and velocities for all of them ( 6N variables) to uniquely identify the dynamical system • One point in a 6N dimensional space (the phase space) represents our dynamical system Phase Space Evolution
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Marzari_AIMD_Part_One - MOLECULAR DYNAMICS (PLAY IT AGAIN...

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