Time-dependent electron localization function

Exact factorization of the time-dependent electron-nuclear wave function.

We present an exact decomposition of the complete wave function for a system of nuclei and electrons evolving in a time-dependent external potential. We derive formally exact equations for the nuclear and electronic wave functions that lead to rigorous definitions of a time-dependent potential energy surface (TDPES) and a time-dependent geometric phase. For the H(2)(+) molecular ion exposed to ...

Volume-dependent electron localization in ceria

Electron localization function at the correlated level.

The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate...

Electron localization function for two-dimensional systems

The concept of the electron localization function ELF is extended to two-dimensional 2D electron systems. We show that the topological properties of the ELF in two dimensions are considerably simpler than in molecules studied previously. We compute the ELF and demonstrate its usefulness for various physical 2D systems focusing on semiconductor quantum dots that effectively correspond to a confi...

Time-dependent electron phenomena at surfaces.

Femtosecond and subfemtosecond time scales typically rule electron dynamics at metal surfaces. Recent advance in experimental techniques permits now remarkable precision in the description of these processes. In particular, shorter time scales, smaller system sizes, and spin-dependent effects are current targets of interest. In this article, we use state-of-the-art theoretical methods to analyz...