Chair Professor Thomas Frauenheim


Office Location
Room B315

1969 - 1973

Undergraduate study of physics at Technical University Dresden with   specialization (Diploma in 1973) in theoretical solid state physics

1973 - 1976

Research fellow (PhD); Technical University Dresden in the Theoretical   Physics Department; Supervisor Prof. Dr. Gerd Röpke (Dr. rer. nat. in 1976 Thesis:   Phase transitions in multi-band   Hubbard-models at various band filling)


Habilitation in Theoretical Physics; Technical University Dresden,   Mentor: Prof. Dr. Klaus Elk (Thesis: Crystal   field effects and magneto-elastic interactions in Rare Earth and Actinide   intermetallic compounds)


Professional Employment

1973 - 1976

Research assistant, Technical University Dresden, Theoretical Physics   Department

1976 - 1982

Postdoctoral research fellow at Joint Institute for Nuclear Research –   JINR-Dubna, USSR, Laboratory of Neutron Physics

1982 - 1998

Associate Professor at Technical University Chemnitz Head of research   group Atomistic simulations of complex   materials

1998 - 2006

Chair Professor for Theoretical Physics, University of Paderborn

2006 - present

Chair Professor for Computational Material Science, Funding Director of   the  Bremen Center for Computational   Material Sciences, University of Bremen

2009 - present

Director of the German CECAM-node Multi-scale Modeling from 1-st   Principles


Research Interests

Development of highly efficient and chemically accurate quantum-mechanically based simulation methods/tools having advanced functionality for dynamic atomistic treatment of many-atom (1000´s) nano-structures in electronic ground and excited states. Application of these methods to fundamental and technological relevant problems in material science. The primary focus is to understand structure-property-function correlations of complex materials systems in physics, chemistry, biology and engineering and to study materials functions under working load.

2002 - 2010

Speaker and coordinator of the DFG Research Group FO-490 Molecular mechanisms of retinal proteins:   A combination of theoretical approaches

2006 - 2013

Speaker and coordinator of the DFG Priority Program SPP-1243 – Quantum   transport on the molecular scale

2009 – present

Organizer of numerous International CECAM Workshops, Tutorials and Heraeus-Schools   in Physics on computational topics in materials science, physics and biochemistry,   see:



2009 - present

CECAM board of directors, Director of CECAM-node (Multiscale   modelling from first principles)

2009 - present

Scientific advisory board – Area of Excellence – Modelling and simulation of emerging electronics, University of   Hongkong


Representative Publications
1.  M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, G. Sei-fert, Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Com-plex Materials Properties. Phys. Rev. B, 58, p. 7260, 1998.
2.  D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon, Phys. Rev. B, vol. 51, p. 12947, 1995.
3.  M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Kaxiras, Hydrogen bonding and stacking interactions of nucleic acid base pairs: a density-functional-theory based treatment, J. Chem. Phys., vol. 114, p. 5149, 2001.
4.  M. Elstner, T. Frauenheim, E. Kaxiras, G. Seifert, and S. Suhai, A self-consistent-charge densi-ty-functional tight-binding scheme for large biomolecules, phys. stat. sol.(b), vol. 217/1, p. 375, 2000.
5.  Q. Cui, M. Elstner, E. Kaxiras, T. Frauenheim, and M. Karplus, A QM/MM-Implementation of the Self-Consistent-Charge Density-Functional Tight-Binding Method with the CHARMM Force Field, J. Phys. Chem. B, vol. 105, p. 569, 2001.
6.  T. Frauenheim, G. Seifert, M. Elstner, t.A. Niehaus et al. Atomistic simulations of complex ma-terials: ground-state and excited-state properties, Journal Phys. Cond. Mat. 14, 3015, 2002.
7.  B. Aradi, B. Hourahine, T. Frauenheim, DFTB+, a sparse matrix-based implementation of the DFTB method, J. Phys. Chem. A 111, 5678, 2007.
8.  G. Seifert, H. Terrones, M. Terrones, G. Jungnickel, T. Frauenheim, Structure and electronic properties of MoS2 nanotubes, Phys. Rev. Lett. 85, 146, 2000.
9.  P. Deak, B. Aradi, T. Frauenheim, E, Janzen, A. Gali, Accurate defect levels obtained from the HSE06 range-separated hybrid functional,Phys. Rev. B 81, 153203, 2010.
10.  A. Pecchia, A. di Carlo, T. Frauenheim, S. Sanna, R. Gutierrez, T. Frauenheim, Incoherent elec-tron-phonon scattering in octanethiols,Nano Letters 4, 2109, 2004.
11.  Xingshuai Lv, Wei Wei*, Baibiao Huang, Ying Dai*, and Thomas Frauenheim*, "High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation", Nano Lett. 2021
12.  Mauricio Chagas da Silva*, Michael Lorke, Bálint Aradi , Meisam Farzalipour Tabriz ,Thomas Frauenheim, Angel Rubio, Dario Rocca*, and Peter Deák*, "Self-Consistent Potential Correction for Charged Periodic Systems", PHYSICAL REVIEW LETTERS 126, 076401 (2021)
13.  Verena Kristin Gupta*, Michael Lorke, Thomas Frauenheim*, and Peter Deák*,"Possibilities and Limits of Decreasing the Gap of Anatase TiO 2 by Alloying with Nitrogen", J. Phys. Chem. C 2021, 125, 3192−3197
14.  Filippo Balzaretti*, Verena Gupta, Lucio Colombi Ciacchi, Balint Aradi, Thomas Frauenheim,and Susan Koppen*,"Water reactions on reconstructed rutile TiO2: a DFT / DFTB approach",arxiv, 2021
15.  Elham Khorasani, Thomas Frauenheim, Balint Aradi* and Peter Deák*,"Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride",arxiv, 2021
16.  Jiacheng Wang, Junjie He, George Omololu Odunmbaku, Shuang Zhao, Qianzhi Gou, Guang Han, Chaohe Xu, Thomas Frauenheim, Meng Li*,"Regulating the electronic structure of ReS2 by Mo doping for electrocatalysis and lithium storage", Chemical Engineering Journal,Volume 414, 2021, 128811
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