Inclusion of dispersion into DFT by optimization of analytic pseudopotentials
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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 ...
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 ...
The nature of the bonding in ethylene and h2-P4 complexes, M(C2H4)2+ and M(h2-P4)2+, of group 11 metal cations (M = Cu, Ag, Au) has been explored by d. functional calcns. On the basis of the evaluation of symmetry orbitals, the contributions from the inter ...
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. ...
The fine structure of the copper L3 edge in fcc Cu was simulated using a full potential linearised augmented plane wave method (WIEN97). The computations were based on a single cell-model by introducing a partial core hole and on a 2 x 2 x 1 super-cell-mod ...
2001
Exptl. evidence is presented for the process of MO Rydbergization postulated by Mulliken, whereby an antibonding orbital continuously changes its character from predominantly Rydberg to predominantly valence on its way to dissocn. By matrix-isolation spect ...
