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Special Seminar: Volker Blum

Date and Time
Location
Elings Hall, Room 1601

"High-Performance, Accurate Materials Simulations and Some Adventures in Perovskites"

Volker Blum

Associate Professor of Mechanical Engineering and Materials Science and of Chemistry

Duke University

Abstract: Density Functional Theory (DFT) and many-body theories of increasing precision continue to advance discovery and understanding in materials science at an unprecedented pace. This talk summarizes community-based software developments for accurate materials simulations over a period of almost 20 years, beginning with the FHI-aims code, an accurate, all-electron simulation framework developed by a global community. We summarize technical underpinnings as well as recent developments directed towards efficient hybrid density functional theory calculations for thousands of atoms, scalable eigensolver and density matrix strategies in the open-source ELSI infrastructure, and relativistic quantum mechanics up to the Dirac Equation. In work with experimental colleagues, we are tackling functional hybrid organic-inorganic perovskite materials, including their stability, a possible lead mitigation approach, potential dopants and defects, as well as chiral hybrid perovskites and their impact on spin transport and chiroptical effects, all of which will be addressed in more detail in this talk.

Bio: Volker Blum is an Associate Professor in the Thomas Lord Department of Mechanical Engineering and Materials Science at Duke University, Durham, NC. He obtained his doctoral degree from University of Erlangen, Germany in 2001 and then pursued his post-doctoral research at National Renewable Energy Laboratory in Golden, CO, from 2002-2004. From 2004-2013, he was a scientist and group leader at the Fritz Haber Institute in Berlin, Germany. He develops computational methods and software for electronic structure simulations, data analysis and data sharing in materials science and in computational chemistry, including as the lead developer of the FHI-aims electronic structure code. His current applied research focuses on novel semiconductor materials as well as molecular spectroscopy. In particular, his group is working on hybrid perovskite materials and chalcogenide semiconductors.