Related papers: Dramatic changes in electronic structure revealed …
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
This article shows the interfacial relation in electrodynamics shall be corrected in discrete grid form which can be seen as certain numerical dispersion beyond the usual bulk type. Furthermore we construct a lossy conductor model to…
Two dimensional electrons in a magnetic field can form new states of matter characterized by topological properties and strong electronic correlations as displayed in the integer and fractional quantum Hall states. In these states the…
Phase transitions are a fundamental concept in science describing diverse phenomena ranging from, e.g., the freezing of water to Bose-Einstein condensation. While the concept is well-established in equilibrium, similarly fundamental…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
In the recent years there was published some papers in which the photons are represented as electromagnetic solitons [1,2,3]. All particles - solitons - represent some electromagnetic field restricted in a very small volume, length,…
In the strong magnetic field fractional quantum Hall regime, electrons in a two-dimensional electron system are confined to their lowest Landau level. Because of the macroscopic Landau level degeneracy nearly all physical properties at low…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Solving the fundamental and optical gap problems, which yield information about charged and neutral excitations in electronic systems, is one of the biggest challenge in density-functional theory (DFT). Despite their intrinsic difference,…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
By deriving the 3/2 dimensional Hamiltonian equations for electrons in the intense laser radiation and quasi-static transverse electric and longitudinal magnetic fields, the electron heating mechanisms are examined both for low harmonic…
$\Lambda$-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular $\textit{nuclei}$ induces small energetic changes in the (degenerate)…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
We analyze changes of the electronic structure of a triangular molecule under the influence of an electric field (i.e., the Stark effect). The effects of the field are shown to be anisotropic and include both a linear and a nonlinear part.…
The phenomenology and radical changes seen in materials properties traversing a quantum phase transition has captivated condensed matter research over past decades. Strong electronic correlations lead to novel electronic ground states,…