Chair Professor Thomas Frauenheim
Algorithms
- Office Location
- Room B315
- Telephone
- 86-10-56981821
- frauenheim[at]csrc.ac.cn
- Education
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)
1983
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 www.cecam-mm1p.de
- 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: http://www.bccms.uni-bremen.de/en/events/
- Awards/Honors
2009 - present
CECAM board of directors, Director of CECAM-node cecam-mm1p.de (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
