Simulation of rare events in material science and computational chemistry - PowerPoint PPT Presentation


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Simulation of \"realistic\" systems: what we can afford . (For one psec=10-12 seconds ~ 1000 force evaluations) . Wavefunction methods: the more accurate the more expansive. Below 0.3 kcal/mol only for < 10 atoms . Density functional theory (accuracy of 1 kcal/mol on stable states and

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