Our research group
Our group is working in the field of computational materials science and has a large experience in using density functional (DFT) based methods in solids and nanostructures.
Inherent problems of standard DFT necessitates to employ post-DFT methods as well. The advent of almost ubiquitous high-performance computing (HPC) and turnkey program packages allowed to go beyond regular DFT calculations. In the hybrid density functional approach the Hartree-Fock exchange functional is mixed into a selected density functional (typically, PBE GGA). The calculational capacity and time needed for hybrid calculations, usually an order of magnitude larger than for common DFT-based calculations, but still doable for large number of atoms. While the mixing parameter is usually fitted to empirical data, its predictive power is superior over traditional DFT methods, regarding the electronic band gaps or internal excitation energies. Its one of the most important advantages over the parameter-free many body perturbation theory methods, like GW-method, is that the forces can be calculated analytically. Thus the geometry optimization is straightforward for many-atom systems. In our experience, the GW-method produces very similar quasi-particle levels as our well-chosen hybrid functional.
The group started to apply advanced density functional theory methods on defects in bulk and nanostructured semiconductors already from 2002. The first results published in 2003 with using hybrid functional. From 2005 the GW method was also applied. Advanced time-dependent DFT (TDDFT) has been employed to determine the absorption spectrum of nanoclusters since 2008. These theories were utilized directly to defect engineering in bulk semiconductors and in their oxide interface, spintronics, solar cells, biomarkers, and more.
Group members
- Group leader
- Adam Gali
- Postdoc fellows
- Dávid Beke
- Gergő Thiering
- Anton Pershin
- Vladimir Verkhovlyuk
- Song Li
- Bian Guodong
- Nikoletta Jegenyés
- Graduate students
- Nima Ghafari Cherati
- Péter Rózsa
- Szabolcs Czene
- Mihály Mátyás Rudolf
- Sarah Morais Bezerra
- Meysam Mohseni
- Undergraduate students
- Balázs Tóth
- Zoltán Sántha
- Laboratory Assistants and Engineers
- János Tamási
- István Balogh
- Laura Kocsor
- Guest Researchers
- Pei Li
- Afonso Lamelas
Former members
- Márton Vörös (industry)
- Tamás Hornos (industry)
- Hugo Pinto (now PostDoc at Adam Foster group)
- Thomas Chanier (now PostDoc at Namur University)
- Tamás Demján (industry)
- Attila Szállás (industry)
- Elisa Londero (now staff at Observatory of Trieste)
- Krisztián Szász (now Postdoc at Budapest University of Technology and Economics)
- Jyh-Pin Chou (now assistant professor at National Changhua University of Education, Taiwan)
- Emilie Bruyer (industry)
- Balázs Juhász (industry)
- Philipp Auburger (industry)
- Gyula Károlyházy
- Naina Mukesh
- Bálint Somogyi (industry: Semilab Ltd.)
- Hanen Hamdi
- Zoltán Bodrog
- Viktor Ivády (associate professor at Eötvös Loránd University)
Research partners around the world
- Jörg Wrachtrup at Stuttgart University
- Fedor Jelezko at Institut für Quantenoptik (Ulm University)
- David D. Awschalom at The Institute for Molecular Engineering (University of Chicago)
- Milos Nesladek at Hasselt University and IMEC
- Brett Johnson at University of Melbourne
- Stefania Castalletto at RMIT, Melbourne
- Jeronimo R. Maze at Pontifícia Universidad Catolica
- Norikazu Mizouchi at Kyoto University
- Efthimios Kaxiras at Harvard University
- Mikhail Lukin at Harvard University
- Nathalie de Leon at Princeton University
- Dmitry Budker at Berkeley University & Johannes Guttenberg Universität