We describe the calculation of Raman spectra for periodic systems via ab initio molecular dynamics (AIMD) utilizing the Gaussian and plane wave method in the program package CP2K. The electric-dipole–electric-dipole polarizability tensor has been implemented for an arbitrary shape of the simulation cell. In addition, a computationally efficient approach for its decomposition into local contributions is presented. As an example for the application of computational Raman spectroscopy to liquids, the Raman spectra of S-methyloxirane in the liquid phase have been calculated together with Raman spectra obtained from static calculations employing the double-harmonic approximation. The comparison to experimental data illustrates that a very good agreement between experiment and simulated spectra can be obtained employing AIMD, which takes into account anharmonicities and dynamical effects at ambient conditions.
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Research Article| September 04 2014
Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane
Sandra Luber, Marcella Iannuzzi, Jürg Hutter; Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane. J. Chem. Phys. 7 September 2014; 141 (9): 094503. https://doi.org/10.1063/1.4894425
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