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Invariant MD w/ Variable Cell Shape R. Wentzcovitch U. Minnesota Vlab Tutorial

Invariant MD w/ Variable Cell Shape R. Wentzcovitch U. Minnesota Vlab Tutorial. Simulate solids at high PTs Useful for structural optimizations Useful for structural search (shake and bake) Various fictitious Lagrangian formulations. Fictitious molecular dynamics H. C. Andersen (1978).

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Bcc transition - PowerPoint PPT Presentation

Invariant MD w/ Variable Cell Shape R. Wentzcovitch U. Minnesota Vlab Tutorial