Marcus Elstner

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: A new high-resolution structure is reported for bovine rhodopsin, the visual pigment in rod photoreceptor cells, and a theoretical study of the chromophore geometry has been carried out using combined quantum mechanics/force field molecular dynamics.

TL;DR: In this article, an empirical formula consisting of an R−6 term is introduced, which is appropriately damped for short distances; the corresponding C6 coefficient, calculated from experimental atomic polarizabilities, can be consistently added to the total energy expression.

TL;DR: The present study combines earlier extensions and improves them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy, leading to the next generation of theDFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P.

TL;DR: Rhodopsins found in Eukaryotes, Bacteria, and Archaea consist of opsin apoproteins and a covalently linked retinal which is employed to absorb photons for energy conversion or the initiation of intra- or intercellular signaling.