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We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized-augmented-plane-wave method within both t ...
Radiative transfer is often the dominant energy transport channel in inertial confinement fusion experiments. It is a basic process needed in order to understand the behaviour of astrophysical plasmas, like stellar atmospheres and the inner parts of stars. ...
We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum mechanics/mol. mechanics (QM/MM) boundaries: the pseudopotential of the boundary atom is optimized such that it minimizes the errors in the electronic structu ...
Clostridium perfringens is the causative agent of a number of human diseases, such as gas gangrene and food poisoning, and many diseases of animals. Recently significant advances have been made in the development of C. perfringens genetics. Studies on bact ...
We investigate the interaction of Ti atoms with thin films made of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA) molecules by means of self-consistent electronic structure calculations within a generalized gradient approximated density-functional th ...
Schottky-barrier formation for Al on GaAs(110) was analyzed theoretically and with the aid of synchrotron-radiation photoemission experiments as a function of the metal coverage. For various Al-overlayer thicknesses we calculated the most stable geometries ...
