T
Th. Frauenheim
Researcher at University of Paderborn
Publications - 60
Citations - 8544
Th. Frauenheim is an academic researcher from University of Paderborn. The author has contributed to research in topics: Tight binding & Density functional theory. The author has an hindex of 31, co-authored 60 publications receiving 7814 citations. Previous affiliations of Th. Frauenheim include University of Strathclyde & University of Illinois at Urbana–Champaign.
Papers
More filters
Journal ArticleDOI
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
Marcus Elstner,Marcus Elstner,D. Porezag,G. Jungnickel,J. Elsner,M. Haugk,Th. Frauenheim,Sándor Suhai,Gotthard Seifert +8 more
TL;DR: In this paper, an extension of the tight-binding (TB) approach to improve total energies, forces, and transferability is presented. The method is based on a second-order expansion of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations.
Journal ArticleDOI
DFTB+, a sparse matrix-based implementation of the DFTB method.
TL;DR: A new Fortran 95 implementation of the DFTB (density functional-based tight binding) method has been developed, where the sparsity of theDFTB system of equations has been exploited.
Journal ArticleDOI
A Self‐Consistent Charge Density‐Functional Based Tight‐Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology
Th. Frauenheim,Gotthard Seifert,M. Elsterner,Zoltán Hajnal,G. Jungnickel,Dirk Porezag,Sándor Suhai,Reinhard Scholz +7 more
TL;DR: Elstner et al. as mentioned in this paper proposed a self-consistent redistribution of Mulliken charges (SCC) approach to approximate the Kohn-Sham total energy in density functional theory with respect to charge density fluctuations.
Journal ArticleDOI
Tight-binding approach to time-dependent density-functional response theory
Thomas A. Niehaus,Sándor Suhai,F. Della Sala,Paolo Lugli,Marcus Elstner,Gotthard Seifert,Th. Frauenheim +6 more
TL;DR: Elstner et al. as mentioned in this paper proposed an extension of the selfconsistent charge-density-functional tight-binding (SCC-DFTB) method, which allows the calculation of the optical properties of finite systems within time-dependent density-functional response theory (TD-DFRT).
Journal ArticleDOI
A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules
TL;DR: In this article, a self-consistent charge density-functional based tight-binding (SCC-DFTB) scheme is proposed to handle large-scale quantum molecular dynamic simulations in biological systems.