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exercises:2014_ethz_mmm:infra_red [2014/10/15 13:34]
oschuett
exercises:2014_ethz_mmm:infra_red [2014/10/15 14:23] (current)
oschuett
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 ====== Infrared spectroscopy with molecular dynamics ====== ====== Infrared spectroscopy with molecular dynamics ======
-<note warning> 
-Credits for the nice programs of this lecture (correlation function + stm profile) are due to Leopold Talirz, Empa</​note>​ 
  
 In this exercise we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper [[doi>​10.1039/​c3cp44302g]]. As in the last lectures, to make this exercise computationally feasible, we will use for MD the efficient Density Functional based Tight Binding (DFTB) method. It requires only a minima basis, but delivers nevertheless reasonable results due to an empirical correction term called //repulsion potential//​. In this exercise we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper [[doi>​10.1039/​c3cp44302g]]. As in the last lectures, to make this exercise computationally feasible, we will use for MD the efficient Density Functional based Tight Binding (DFTB) method. It requires only a minima basis, but delivers nevertheless reasonable results due to an empirical correction term called //repulsion potential//​.
exercises/2014_ethz_mmm/infra_red.txt ยท Last modified: 2014/10/15 14:23 by oschuett