Regensburg 2019 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 26: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge III (joint session O/CPP/DS/TT)

TT 26.1: Topical Talk

Dienstag, 2. April 2019, 10:30–11:00, H9

Addressing the structure and dynamics of weakly-bonded interfaces — •Mariana Rossi — Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin

Interfaces between different materials constitute the basis of technological devices. Incorporating organic components within different architectures opens the path for creating more versatile interfaces with a wide range of properties at a reduced cost. However, the large conformational space that organic components can explore at finite temperatures and the inherent anharmonicity of their intra and intermolecular interactions brings further challenges to first-principles simulations. In this talk, I will discuss our recent efforts to address these challenges, based on developments within density functional theory an ab initio (path integral) molecular dynamics. I will present strategies for conformational space sampling of organic/inorganic interfaces, discuss the relationship between atomic and electronic structure including the effect of different functionals, present techniques to include anharmonicity in vibrational fingerprints and machine learning tools to calculate these at reduced costs, and our recent methodological developments that allow the inclusion of quantum nuclear effects in high-dimensional systems (especially weakly bonded interfaces) using path integral molecular dynamics.