Berlin 2024 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 62: Developement of Calculation Methods III

MM 62.9: Talk

Thursday, March 21, 2024, 17:45–18:00, C 264

An efficient method for estimating the dynamics of full polarizability tensor in ab initio molecular dynamics simulations — •Pouya Partovi-Azar — Martin Luther University of Halle-Wittenberg, Halle (Saale), Germany

An efficient method is presented to approximate the dynamics of individual polarizability tensor elements, for example during ab initio molecular dynamics simulations. The method is based on the calculation of quadrupole moment matrix of the position operator in maximally-localized Wannier functions representation. The presented method has a wide range of applications, particularly in vibrational spectroscopy simulations, such as (resonance) Raman, Raman optical activity, sum-frequency generation, etc. It is demonstrated that this method can lead to several hundred times speedup with respect to reference linear response calculations. The predictive power of the introduced method is tested in case of various molecules as well as depolarized Raman spectra of gaseous and liquid methanol, in all of which remarkable agreements with the reference spectra are observed.

Keywords: Ab initio molecular dynamics; Wannier functions; Polarizability; Raman spectroscopy; Surface specific spectroscopy