Lec16 (1) - 10.675 LECTURE 16 RICK RAJTER 1. Today MD and...

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Unformatted text preview: 10.675 LECTURE 16 RICK RAJTER 1. Today MD and Car-Parrinellow Summary of Localized BS vs Non-Localized MD Simulated Annealing CPMD 2. Localized:Advantages Can treat only one molecule Integration is expensive Can incorporate exchange No correlation methods Can or don’t have to use pseudopotentials 3. Localized:Disadvantages Can’t use HF forces (expensive otherwise) FFT (finite fourier transform) is harder More doesn’t lead to better results BSSE issue 4. Non-localized:Advantages Use HF forces (cheap) Easier Integration FFT easy No Exchange terms No Correlation Methods More accurate w/more computation BSSE is not an issue 5. Non-localized:Disadvantages Must treat empty space Must use pseudo potentials Date : Fall 2004. 1 2 RICK RAJTER 6. MD - Molecular Dynamics Integrate numerically Newton’s equations of motion along a trajectory. 1) Choose system and initial temperature and positions 2) Computer other forces 3) Integrate Newton’s equations of motion using finite differences and store...
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This note was uploaded on 11/27/2011 for the course CHEMICAL E 20.410j taught by Professor Rogerd.kamm during the Spring '03 term at MIT.

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Lec16 (1) - 10.675 LECTURE 16 RICK RAJTER 1. Today MD and...

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