Related papers: Time-dependent electron localization function
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 2D are considerably simpler than in molecules studied previously. We compute…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…
The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and solid state systems. In the context of the widely used…
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…
The Electron Localization Function (ELF) -- as proposed originally by Becke and Edgecombe -- has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF takes into account the antisymmetry of Fermions but it…
We investigate some surfaces of a paradigmatic sp bonded metal--namely, Al(110), Al(100), and Al(111)--by means of the "electron localization function" (ELF), implemented in a first-principle pseudopotential framework. ELF is a ground-state…
If one-electron observables of a many-electron system are of interest, a many-electron dynamics can be represented exactly by a one-electron dynamics with effective potentials. The formalism for this reduction is provided by the Exact…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
Ultrafast electron delocalization induced by a fs laser pulse is a well-known process and is the initial step for important applications such as fragmentation of molecules or laser ablation in solids. It is well understood that an intense…
In the quest for dynamic multimodal probing of a material's structure and functionality, it is critical to be able to quantify the chemical state on the atomic and nanoscale using element specific electronic and structurally sensitive tools…
We discuss the possibility of localizing an electron in a highly excited Rydberg state. The second-order correlation of emitted photons is the tool for the determination of electron position. This second-order correlation of emitted…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
We present an exact decomposition of the complete wavefunction for a system of nuclei and electrons evolving in a time-dependent external potential. We derive formally exact equations for the nuclear and electronic wavefunctions that lead…
Applying the method of characteristics leads to wavefunctions and dynamic localization conditions for electrons on the one dimensional lattice under perpendicular time dependent electric and magnetic fields. Such conditions proceed again in…
The interaction of strong laser fields with matter intrinsically provides powerful tools to image transient dynamics with an extremely high spatiotemporal resolution. Here, we study strong-field ionisation of laser-aligned molecules and…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The localization of two interacting electrons in a coupled-quantum-dots semiconductor structure is demonstrated through numerical calculations of the time evolution of the two-electron wave function including the Coulomb interaction between…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…