Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals
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In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configura ...
The electronic structure of the selectivity filter of KcsA K(+) channel is investigated by density functional theory (DFT/BLYP) and QM/MM methods. The quantum part includes the selectivity filter, which is polarized by the electrostatic field of the enviro ...
The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended f ...
Several methods to address aromaticity in terms of nucleus-independent chem. shifts (NICS) are compared. These include NICS at the ring center NICS(0), NICS 1 .ANG. above the ring plane NICS(1), arom. ring current shielding (ARCS), and dissected NICS, i.e. ...
In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...
This thesis is concerned with the theoretical study of the physical characteristics of metallic surfaces. Ab initio quantum calculations are performed to determine the electronic properties of clean elemental metal surfaces, fully accounting for the materi ...
This thesis is concerned with the theoretical study of the adsorption of molecules and thin films to single-crystal metal surfaces. First-principles electronic calculations are performed in the framework of density functional theory in the local density ap ...
Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via the local density approximation (LDA) and the generalized-gradient approximation (GGA) of Perdew and Wang for exchange and correlation. Three ...
Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via (a) the local-density approximation (LDA) and (b) the generalized-gradient approximation (GGA) of Perdew and Wang (GGA-PW) for exchange and co ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...