In silico Design of Materials from Quantum to Exotic chemistry

DIPC Seminars

José Flores-Livas, University of Basel, Switzerland
Donostia International Physics Center
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In silico Design of Materials from Quantum to Exotic chemistry In order to progress towards better energy technologies or to consolidate the emergent fields, we require materials with a distinct set of features, such as specific electron-photon mediated interactions and desired superconducting properties. It is imperative to accelerate our understanding of these features to discover novel platform materials to build these technologies. During my talk, first I will address; what are Quantum Materials and how do we study them. The starting point of my investigation involves the prediction of the atomic structure of a material in its ground state and its dependence on external factors, such as temperature and pressure. I will remark the importance of combining cutting edge DFT codes and advanced methods of crystal structure prediction with high-throughput schemes to machine learning and to artificial intelligence. I will summarize the use of in-silico design in my research with two examples: First, in a large scale study for dopants in SnO2 and SnO, two transparent conducting oxides essential to build TCO technologies. Second, in what we call Exotic Chemistry at high pressure, that is a trade off between metastability and superconductivity, in the context of hydrides (LaH10, Tc=250 K). Host: Ion Errea