Efficient implementation of atom-density representations
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Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, ...
Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...
Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...
We present a high precision particle-by-particle 3D reconstruction of granular systems composed of monodispersed spheres (sphere packings); the experimental approach is based on magnetic resonance imaging techniques. Our measurements revealed a strong corr ...
The asymmetric molecule 4-[trans-2-(pyrid-4-yl-vinyl)] benzoic acid (PVBA) adsorbed on Cu(111) is characterized by scanning tunneling microscopy (STM) and density functional theory (DFT) to determine the influence of subsurface atomic layers on the adsorpt ...
An equivalence relation on the tangent bundle of a manifold is defined in order to extend a structure (modulated or not) onto it. This extension affords a representation of a structure in any tangent space and that in another tangent space can easily be de ...
The mathematical facet of modern crystallography is essentially based on analytical geometry, linear algebra as well as group theory. This study endeavours to approach the geometry and symmetry of crystals using the tools furnished by differential geometry ...
The space-group symmetry of a crystal structure imposes a point-group symmetry on its diffraction pattern, giving rise to so-called symmetry-equivalent reflections. Instances in macromolecular crystallography are discussed in which the symmetry in reciproc ...
The theories used up to now to model theoretically and numerically nanostructures, and more specifically semiconductor heterostructures, do not allow to include efficiently at the envelope function level, in a k · p approach, the effects imposed by a possi ...
A general formalism for the maximal symmetrization and reduction of fields (MSRFs) is proposed and applied to wave functions in solid-state nanostructures. Its primary target is to provide an essential tool for the study and analysis of the electronic and ...