The recipient of 2019 Lee Hsun Lecture Series—Lee Hsun Lecture Award, Prof. Georg Kresse from University of Vienna, visited Institute of Metal Research, Chinese Academy of Sciences (IMR, CAS) from September 25 to 27, 2019.

During the visit, Prof. Kresse delivered a lecture entitled “Ab initio quo vadis: first principles calculations now and in the future”. In his lecture, he reviewed the history of the Vienna ab initio package, what can be done nowadays, and the most important, what the future will bring. He also showed examples of a novel organic perovskite, how we can combine insight from many body perturbation theory with the computational speed of machine learning to obtain finite temperature phase diagrams in beautiful agreement with experiment.

Georg Kresse completed his doctoral thesis at the Institute for Theoretical Physics of the Vienna University of Technology in 1993 under the supervision of Jürgen Hafner. Kresse then worked as a scientific assistant in Vienna and held a postdoctoral position at Staffordshire University with Mike Gillan. After his habilitation at the Vienna University of Technology in 2001, he was offered a full professorship from Oxford University as well as from the University of Vienna. He accepted the chair for Computational Quantum Mechanics in Vienna in 2007. Since 2011 Kresse is a full member of the Austrian Academy of Sciences and since 2012 of the International Academy of Quantum Molecular Sciences.

His main scientific focus lies in the fields of Theoretical Solid State Physics, Surface Sciences and Computational Materials Physics. His work on ab initio density functional theory for solids, liquid and amorphous systems and surfaces has contributed significantly to basic and applied research and has shaped the application of density functional theory worldwide.

He is the recipient of several awards, including the 2003 "START Grant" of the Austrian Science Fund, the "Hellmann Preis" of the International Working group for Theoretical Chemistry, and the 2016 Kardinal-Innitzer-Preis.

Kresse is the main author of the computer code "VASP" (Vienna ab initio simulation package) which his research group develops. VASP is the internationally most widely used program for quantum mechanical simulations of condensed matter. The publications on which this code is based received between 30.000 and 50.000 citations each and are amongst the 100 most cited research articles worldwide.

Prof. LIU Gang, the Deputy Director of IMR presents the plaque of Lee Hsun Lecture Series to Prof. Kresse. (Image by IMR)

Prof. Kresse delivers a lecture. (Image by IMR)