Correlation2

Correlation2 - University of Virginia, MSE 4270/6270:...

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Unformatted text preview: University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Vibrational spectrum for the system can be calculated by taking the Fourier Transform of the correlation function, G( ) that transfers the information on the correlations along the atomic trajectories from time to frequency frame of reference. = d ) ( G ) i 2 exp( ) ( I Spectral peaks corresponding to the specific CH stretching modes on the H- terminated {111} and {100} diamond surfaces. L. V. Zhigilei, D. Srivastava, B. J. Garrison, Surface Science 374 , 333 (1997). Time correlations along the MD trajectory Example: Vibrational dynamics on H-terminated diamond surface Vibrational spectrum 3 University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Velocity-velocity autocorrelation function Example: organic liquid, molecular mass is 100 Da, intermolecular interaction - van der Waals....
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Correlation2 - University of Virginia, MSE 4270/6270:...

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