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Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
Since the discovery of electron-wave duality, electron scattering instrumentation has developed into a powerful array of techniques for revealing the atomic structure of matter. Beyond detecting local lattice variations in equilibrium…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
An electron beam traversing a structured plasmonic field is shown to undergo diffraction with characteristic angular patterns of both elastic and inelastic outgoing electron components. In particular, a plasmonic {\it grating} (e.g., a…
Many natural patterns and shapes, such as meandering coastlines, clouds, or turbulent flows, exhibit a characteristic complexity mathematically described by fractal geometry. In recent years, the engineering of self-similar structures in…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Photo- and electro-disintegration techniques have been traditionally used for studying giant dipole resonances and through them nuclear structure. Over a long period, detailed theoretical models for the giant dipole resonances were proposed…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
The universal dynamic uncertainty, discovered in Parts I and II of this series of papers for the case of Hamiltonian quantum systems, is further specified to reveal the hierarchical structure of levels of dynamically redundant…
Beams of light with a large topological charge significantly change their spatial structure when they are focused strongly. Physically, it can be explained by an emerging electromagnetic field component in the direction of propagation,…
We investigate the electronic structure and properties of atoms exposed to a magnetic quadrupole field. The spin-spatial as well as generalized time reversal symmetries are established and shown to lead to a two-fold degeneracy of the…
The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Especial attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional…
We examine the spatial distribution of electrons generated by a fixed energy point source in uniform, parallel electric and magnetic fields. This problem is simple enough to permit analytic quantum and semiclassical solution, and it harbors…