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Pushing the limits of first principles electronic structure calculations with numerical atomic orbitals

Date: 2019-02-21
Time: 10:00
Venue: M253
Speaker: Dr. Xinguo Ren

University of Science and Technology of China


Electronic structure theory is the base for the first principles description of materials. Developing novel concepts, efficient algorithms and computer codes is the key for tackling complex materials of physical interest with predictive accuracy. Compared to plane wave basis, numerical atomic orbitals (NAO) basis sets in principles enable electronic structure calculations with lower scaling bebavior and reduced computational cost. In this talk, I will discuss some of our recent efforts on methodology, algorithm, and computer code developments based on NAO basis sets. Our works are carried out either within an in-house pseudopotential-based ABACUS code [1], or within the all-electron FHI-aims code [2] via international collaborations.



Brief CV of Dr. Xinguo Ren

Xinguo Ren obtained his PhD from University of Augsburg in Germany in 2006. From 2006 to 2012, he worked as a postdoc scientist at the Fritz Haber Institute of Max Planck Society in Berlin. In early 2013, he became a professor at University of Science and Technology of China in Hefei, and has worked there ever since. In 2015, Dr. Ren was appointed as the head of Max Planck Partner Group for Advanced Electronic-Structure Methods. Dr. Ren’s research has been focused on (i) density-functional theory with advanced exchange-correlation functionals, especially those based on random-phase approximation and beyond, (ii) Green’s function theory for excited state calculations, and (iii) the development of massively parallel computer softwares for large-scale ab initio simulations. Dr. Ren authored and coauthored about 50 journal papers with over 4000 citations. He received the IBM-Löwdin award from the Sanibel Symposium in 2011.