G. Jungnickel

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.

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.

TL;DR: In this article, the authors present a technique for the structural optimization of atom models to study long time relaxation processes involving different time scales, taking advantage of the benefits of both the kinetic Monte Carlo (KMC) and the molecular dynamics simulation techniques.

TL;DR: In this paper, a perylene derivative is presented, namely 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA), and the changes in the GaAs bands and PTCDA internal and external vibrational modes are investigated as indicators for the interface formation.

TL;DR: In this article, the structural properties and relative stabilities of Si-terminated reconstructions of the (100) surface in $\ensuremath{\beta}\ensureMath{-}\mathrm{SiC}$ are discussed.