Accurate Computational Predictions for Complex Materials Spaces

Speaker: Volker Blum

Affiliation: Mechanical Engineering and Materials Science and of Chemistry Duke University, Durham, NC (AIMS at Duke)

Title: Accurate Computational Predictions for Complex Materials Spaces

Abstract:

Computational simulations based on the first principles of quantum mechanics are now virtually indispensable as complements to analytical theory and experimental approaches in molecular and materials science. High-performance computing resources play a key role in advancing the reach of electronic structurebased simulations, aiming to predict new materials with atomic-scale tailored properties and to provide atomic-scale understanding of new phenomena observed experimentally. This talk summarizes ongoing work in our group to computationally capture materials properties, particularly of tunable new semiconductor materials for energy and electronics, using first principles simulations. Our primary computational tool is the FHI-aims [1] code, developed for simulations of system sizes up to thousands of atoms, with benchmark-quality numerical accuracy and excellent scalability on current massively parallel high-performance computers, aided by a collaboratively developed, open-source infrastructure “ELSI” [2]. We introduce both framework and then focus on computational predictions of new materials enabled by these approaches. Particular examples include (i) tunable hybrid organic-inorganic
perovskite semiconductor incorporating functional organic molecules for light emission [3] and (ii) new multinary, defect-resistant chalcogenide-based semiconductor materials for photovoltaic and/or photovoltaic applications [4,5].

The methodological work reported in this talk would not be possible without the continued support and contributions from the very large community of developers and users of the FHI-aims code. Similarly, our work on materials predictions is critically influenced by close collaborations with leading experimental colleagues, particularly the group of David Mitzi (Duke University).

[1] V. Blum et al., Computer Physics Communications 180, 2175 (2009); [2] V. W.-z. Yu et al.,Computer Physics Communications 222, 267 (2018); [3] C. Liu et al., Physical Review Letters 121, 146401 (2018); [4] T. Zhu et al., Chemistry of Materials 29, 7868-7879 (2017); [5] G.C. Wessler et al., Chemistry of Materials 30, 6566 (2018).

 

Biography: Volker Blum is an Associate Professor in the 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. His current research
focuses on computational predictions and understanding of new materials related to energy and
electronics, as well as molecular structure and spectroscopies. Much of this work is directly
connected to ongoing developments of new algorithms and computational tools in the all-electron
electronic structure package FHI-aims and in the broader “ELSI” infrastructure.