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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. ...
We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in std. d. functional theory. Calibration of this long-range correction is performed using d. functional perturbatio ...
We review in detail an ab initio methodology-Born-Oppenheimer molecular dynamics in the ensemble density-functional approach-able to handle molecular dynamics studies of metal surfaces in a computationally efficient and robust way. A summary of recent appl ...
We present a theoretical study of the anisotropy and collection angle dependence of the oxygen K ELNES in V2O5. Ab initio bandstructure calculations were performed with WIEN97, a program package based on the full potential linearised augmented plane waves ...
A review discusses the basic concepts of the Car-Parrinello method, some of the recent methodol. extensions, focusing on aspects with potential interest for applications in medicinal chem., and the advantages and limitations of new modeling tools. ...
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
High-resolution angle-resolved photoemission data show that a metal-insulator Mott transition occurs at the surface of the quasi-two-dimensional compound 1T-TaSe2. The transition is driven by the narrowing of the Ta 5d band induced by a temperature-depende ...
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 ...
We present a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally localized WF's method [N. Marzari and D. Vander ...
We have constructed maximally localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from local-density approximation and tight-binding Bloch wave functions. Each occupied Wannier function can be associate ...