Related papers: Hyperconjugative Effect on the Electronic Wavefunc…
We study the properties of an electromagnetically interacting medium in the presence of high concentration of electrons at extremely high temperatures and chemical potentials. We show that the electromagnetic properties of a medium such as…
In this chapter the strength of electronic correlations in the normal phase of Fe-superconductors is discussed. It will be shown that the agreement between a wealth of experiments and DFT+DMFT or similar approaches supports a scenario in…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
Creating soft-Coulomb-type (SC) molecular potential within single-active-electron approximation (SAE) is essential since it allows solving time-dependent Schr\"odinger equations with fewer computational resources compared to other…
Properties of the "electron gas" - in which conduction electrons interact by means of Coulomb forces but ionic potentials are neglected - change dramatically depending on the balance between kinetic energy and Coulomb repulsion. The limits…
A similarity of changes in physical-chemical properties of pure water induced by low electromagnetic fields (EMF) and by degassing treatment brought us to a conclusion that EMF produces some degassing of water. Degassing in turn gives rise…
High-harmonic generation (HHG) is a coherent optical process in which the incident photon energy is up-converted to the multiples of its initial energy. In solids, under the influence of a strong laser field, electron-hole (e-h) pairs are…
We consider the two-band Hubbard model, where electrons from different bands interact through an on-site one- and two-particle hybridization. The proposed Hamiltonian makes it possible to construct an effective theory and answer the…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation…
This study investigates the behavior of microbubbles generated by the local heating of an ethanol/water mixture and the surrounding flow. The mixture is photothermally heated by focusing a continuous-wave laser on a FeSi$_2$ thin film.…
We examine the effects of electron-phonon interaction on the dynamics of the charge carriers doped in two-dimensional (2D) Heisenberg antiferromagnet. The $t$-$J$ model Hamiltonian with a Fr\"ohlich term which couples the holes to a…
The article discusses how the pattern of elastic scattering of an electron on a pair of identical atomic spheres will look if we abandon the standard in the molecular physics assumption that, outside the molecular sphere, in the external…
Studying crystal structures of superprotonic phases of alkali metal hydrogen sulfates and selenates, a very unusual phenomenon has been revealed. Dynamically disordered hydrogen atoms with low position occupancies are clearly seen in…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
Electron-initiated chemistry with chemically relevant electron energies (10-200 eV) is at the heart of several high-energy processes and phenomena. To probe these dissociation and fragmentation reactions with femtosecond resolution requires…
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence…
Semiconductor heterojunctions have gained significant attention for efficient optoelectronic devices owing to their unique interfaces and synergistic effects. Interaction between charge carriers with the heterojunction plays a crucial role…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…