Photo of Thomas Frauenheim

Prof. Dr. Thomas Frauenheim

Computational Materials Science
School of Science
Email Address
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.

Selected Publications

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

M Elstner, D Porezag, G Jungnickel, J Elsner, M Haugk, T Frauenheim, ...

Physical Review B 58 (11), 7260

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

D Porezag, T Frauenheim, T Köhler, G Seifert, R Kaschner

Physical Review B 51 (19), 12947

DFTB+, a sparse matrix-based implementation of the DFTB method

B Aradi, B Hourahine, T Frauenheim

The Journal of Physical Chemistry A 111 (26), 5678-5684

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

M Elstner, P Hobza, T Frauenheim, S Suhai, E Kaxiras

The Journal of Chemical Physics 114 (12), 5149-5155

Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I–V Response

L Kou, T Frauenheim, C Chen

The journal of physical chemistry letters 5 (15), 2675-2681

Calculations of molecules, clusters, and solids with a simplified LCAO‐DFT‐LDA scheme

G Seifert, D Porezag, T Frauenheim

International journal of quantum chemistry 58 (2), 185-192

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...

The Journal of chemical physics 152 (12)

A self‐consistent charge density‐functional based tight‐binding method for predictive materials simulations in physics, chemistry and biology

T Frauenheim, G Seifert, M Elsterner, Z Hajnal, G Jungnickel, D Porezag, ...

physica status solidi (b) 217 (1), 41-62

Atomistic simulations of complex materials: ground-state and excited-state properties

T Frauenheim, G Seifert, M Elstner, T Niehaus, C Köhler, M Amkreutz, ...

Journal of Physics: Condensed Matter 14 (11), 3015

A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method

Q Cui, M Elstner, E Kaxiras, T Frauenheim, M Karplus

The Journal of Physical Chemistry B 105 (2), 569-585

Structure and electronic properties of MoS 2 nanotubes

G Seifert, H Terrones, M Terrones, G Jungnickel, T Frauenheim

Physical Review Letters 85 (1), 146

Oscillatory crossover from two-dimensional to three-dimensional topological insulators

CX Liu, HJ Zhang, B Yan, XL Qi, T Frauenheim, X Dai, Z Fang, SC Zhang

Physical review B 81 (4), 041307

Tight-binding approach to time-dependent density-functional response theory

TA Niehaus, S Suhai, F Della Sala, P Lugli, M Elstner, G Seifert, ...

Physical Review B 63 (8), 085108

Deep acceptors trapped at threading-edge dislocations in GaN

J Elsner, R Jones, MI Heggie, PK Sitch, M Haugk, T Frauenheim, S Öberg, ...

Physical review B 58 (19), 12571

Theory of threading edge and screw dislocations in GaN

J Elsner, R Jones, PK Sitch, VD Porezag, M Elstner, T Frauenheim, ...

Physical review letters 79 (19), 3672

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

P Deák, B Aradi, T Frauenheim, E Janzén, A Gali

Physical Review B 81 (15), 153203

Boron-nitrogen analogues of the fullerenes: electronic and structural properties

G Seifert, PW Fowler, D Mitchell, D Porezag, T Frauenheim

Chemical Physics Letters 268 (5-6), 352-358

Hydrogen adsorption and storage in carbon nanotubes

SM Lee, KS Park, YC Choi, YS Park, JM Bok, DJ Bae, KS Nahm, YG Choi, ...

Synthetic metals 113 (3), 209-216

Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding

LM Yang, V Bacic, IA Popov, AI Boldyrev, T Heine, T Frauenheim, E Ganz

Journal of the American Chemical Society 137 (7), 2757-2762

Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries

P Zapol, M Sternberg, LA Curtiss, T Frauenheim, DM Gruen

Physical Review B 65 (4), 045403


University Education

Technical University Dresden

Habilitation in Theoretical Physics


Technical University Dresden

Research fellow (PhD) in the Theoretical Physics Department

1973 - 1976

Technical University Dresden

Undergraduate study of physics with a specialisation in theoretical solid state physics

1969 - 1973

Work Experience

Research Assistant at Technical University Dresden

Postdoctoral Research Fellow at Joint Institute for Nuclear Research

Associate Professor at Technical University Chemnitz

Chair Professor for Theoretical Physics at University of Paderborn

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

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