Related papers: Hyperconjugative Effect on the Electronic Wavefunc…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
The propagation of a surface acoustic wave (SAW) on GaAs/AlGaAs heterostructures is studied in the case where the two-dimensional electron gas (2DEG) is subject to a strong magnetic field and a smooth random potential with correlation…
We find a new correction to the hydrogen atom ground state hyperfine energy levels splitting in magnetic field. It can be interpreted as magnetic focusing of the wave function at the origin. The effect might be within the reach of…
The effect of electron-phonon interactions in the conductance through metallic atomic wires is theoretically analyzed. The proposed model allows to consider an atomic size region electrically and mechanically coupled to bulk electrodes. We…
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering. The hot-atom…
We report a detailed study of the influence of the electron-electron interaction on physical observables (conductance, etc.) of a disordered electron liquid in double quantum well heterostructure. We find that even in the case of common…
It is shown that the classical commensurability phenomena in weakly modulated two-dimensional electron systems is a manifestation of the intrinsic properties of the correlation functions describing a homogeneous electron gas in a magnetic…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
A microwave electromagnetic field can excite a coherent roton aggregate in liquid helium around a dielectric resonator. We show that multiple coherent aggregates are excited simultaneously and predict a Josephson effect between them. The…
We study electron propagation in a molecular lattice model. Each molecular site involves doubly degenerate electronic states coupled to doubly degenerate molecular vibration, leading to a so--called E-e type of Jahn-Teller Hamiltonian. For…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
We theoretically study the effect of electron-electron interactions in one-dimensional partially mixed helical states. These helical states can be realized at the edges of two-dimensional topological insulators with partially broken…
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the…
The fragmentation of 1-propanol resulting from dissociative electron attachment has been explored across an energy range of 3.5 to 16 eV. Four distinct ion species are identified: $\text{H}^{-}$, $\text{O}^{-}$, $\text{OH}^{-}$, and…
Emission from high-dipole moment molecules such as HCN allows determination of the density in molecular clouds, and is often considered to trace the "dense" gas available for star formation. We assess the importance of electron excitation…
A unified homogenization procedure for split ring metamaterials taking into account time and spatial dispersion is introduced. The procedure is based on two coupled systems of equations. The first one comes from an approximation of the…
We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…