Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 92: Electronic Structure Theory

O 92.4: Vortrag

Freitag, 5. April 2019, 11:15–11:30, H5

Exploring the Molecular Density-Density Response Function for Inter-Molecular Interactions — •Christian Dreßler, Arne Scherrer, and Daniel Sebastiani — Chemistry Departement, MLU Halle-Wittenberg, 06120 Halle(Saale), Germany

The molecular density-density response function yields the linear response of the molecular electronic charge density to arbitrary external perturbations. This motivates its application to molecular dynamics simulations, where the inter-molecular interaction potentials are constantly changing. We aim to explore this application of the molecular response function to the efficient modeling of inter-molecular interactions. Our starting point is an explicit representation of the molecular density-density response function in terms of its spectral decomposition[1]. From this representation, we devise a low rank approximation that allows to separate the contributions to the electronic response density from different multipole moments of the perturbation [2, 3]. This maximally condenses the physically relevant information of the full response function required for inter-molecular interactions. For its application to molecular dynamics simulations, we further generalize this explicit representation to arbitrary molecular geometries [4].

[1] D. Lu, F. Gygi and G. Galli., Phys. Rev. Lett. 100 147601 (2008); [2] A. Scherrer and D. Sebastiani, J. Comput. Chem. 37 665 (2016); [3] P. Ahlert, A. Scherrer, C. Dreßler and D. Sebastiani, Eur. Phys. J. B, 91 94 (2018); [4] A. Scherrer, C. Dreßler, P. Ahlert and D. Sebastiani, J. Chem. Phys. 144 144111 (2016)