Abstract

Bio-organic components and materials are desirable tools for the use in technological and medicinal applications due to their abundance, low cost, low toxicity, and ease of fabrication. These systems, however, present an immense challenge for theoretical modeling due to the large conformational space they can explore at finite temperatures and the inherent anharmonicity of their intra and intermolecular interactions. Moreover, the presence of light atoms increases the importance of nuclear quantum effects in these systems. In this talk, I will discuss our recent efforts in order to address the challenges mentioned above, all of them based on density functional theory and molecular dynamics calculations. I will discuss the challenges in exploring the conformational space of organic/inorganic interfaces and discuss our recent methodological developments within the field of path integral molecular dynamics — a theory that allows the simulation of the quantum nature of nuclei in high-dimensional systems. These developments, associated with a recent implementation of electric response within the framework of density functional perturbation theory in the FHI -aims code and molecular dynamics simulations also allows us to obtain IR and Raman spectra for periodic systems, including anharmonicities.