Lec10 (3) - 10.675 LECTURE 10 RICK RAJTER 1. Today MP2, 3,...

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Unformatted text preview: 10.675 LECTURE 10 RICK RAJTER 1. Today MP2, 3, 4 DFT Intro DFT Theorems DFT Functionals 2. Methods Car-Parrinello Molecular Dynamics - Works using plane waves. CI, can only be used for small systems because it scales as N! kt RT Transition State Theory K a = h e G 3. Perturbation Theory Perturbation needs normalization o i dr = 1 i i o n = 0 n = 1 , 2 , 3 , ... i E o = i o H o o i dr i E 1 = o V o i dr i i E 2 = o V 1 i dr i i let i = C o n m But we know ( E i H o ) 1 = ( V E 1 o i ) from first order expansion of 1 i i i Substitute into and multiply by o m m ( E i o H o ) C o = dr o m ( V E i ) o dr o n m i E o m ( E i o C n ) o = dr o V o i E i o o dr = dr o n n n m m i for m = n or terms = 0 Solve for C n s R o n V o i C = n o i E E o n Use to calculate first, second order calculations....
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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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Lec10 (3) - 10.675 LECTURE 10 RICK RAJTER 1. Today MP2, 3,...

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