o.Univ.-Prof. Dipl.Ing. Dr. KRESSE Georg

Georg Kresse – Next-Generation Electronic-Structure Theory

Georg Kresse, Professor of Computational Quantum Physics, is the primary developer of the Vienna Ab initio Simulation Package (VASP). His work has revolutionized materials modeling by transforming density functional theory (DFT) into a standard, high-performance tool used by thousands of research institutions and industries worldwide. Since its inception in the early 1990s, VASP has combined mastery of theoretical physics with efficient numerical algorithms, leading to some of the most cited research articles in the history of the field. 

His scientific impact is reflected in an h-index of close to 150 and over 450,000 citations, ranking him among the most cited physicists globally. Professor Kresse’s contributions have been recognized with numerous honors, including the Erich Schmid Prize, the Ludwig Boltzmann Prize, and the 2003 FWF START Prize. In 2022, he was awarded an honorary doctorate from Lund University. He is also a full member of the Austrian Academy of Sciences and the International Academy of Quantum Molecular Science. 

Currently, his research focus has shifted toward bringing the precision of high-level quantum chemistry and many-body theory to real materials. By integrating on-the-fly machine learning with auxiliary field quantum Monte Carlo methods, his group seeks to bridge the gap between approximate density functionals and exact theory. This work includes developing surrogate models for complex systems and exploring many-body perturbation techniques to predict electronic and optical properties with unprecedented accuracy. As a founding member of the MECS Cluster of Excellence, he also remains dedicated to advancing the materials modeling necessary to address the global energy crisis.