D
D. Porezag
Researcher at University of Paderborn
Publications - 2
Citations - 3458
D. Porezag is an academic researcher from University of Paderborn. The author has contributed to research in topics: Charge density & Hamiltonian matrix. The author has an hindex of 2, co-authored 2 publications receiving 3075 citations.
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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
Self Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Biological Molecules
TL;DR: In this paper, a self-consistent charge tight-binding scheme was applied to biomolecules to give a reliable description of reaction energies, geometries and vibrational frequencies of small organic molecules.