Related papers: Hyperconjugative Effect on the Electronic Wavefunc…
An analytic expansion of the exact one-electron momentum density of the Hooke's atom is derived for the case k = 1/4. Electron correlation is shown to have opposite effects on the momentum density, compared with the Moshinsky's atom, but is…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical…
Collective behaviour of the components of a quantum system can significantly alter the rates of dynamical processes within the system. A paradigmatic collective effect is superradiance, the enhancement in the rate that radiation is emitted…
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
A rate equation formalism is used to determine the effect of electron-phonon coupling on the conductance of a molecule. Interplay between the phonon-induced renormalization of the density of states on the quantum dot and the phonon-induced…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
By using variational wave functions and quantum Monte Carlo techniques, we investigate the interplay between electron-electron and electron-phonon interactions in the two-dimensional Hubbard-Holstein model. Here, the ground-state phase…
Dispersion properties of electromagnetic crystals formed by small uniaxial resonant scatterers (magnetic or electric) are studied using the local field approach. The goal of the study is to determine the conditions under which the…
Hydrogenation is known to tune superconductivity in a wide range of materials. While its microscopic role has been clarified in phonon-mediated superconductors such as hydrogenated MgB2, LaH10, and H3S, much less is known for hydrogenated…
We show theoretically that the strong interaction of a two-dimensional electron gas (2DEG) with a dressing electromagnetic field drastically changes its transport properties. Particularly, the dressing field leads to the giant increase of…
We present transport measurements of electrons on the surface of liquid helium in a microchannel device in which a constriction may be formed by a split-gate electrode. The surface electron current passing through the microchannel first…
The growth of surface plasmonic microbubbles in binary water/ethanol solutions is experimentally studied. The microbubbles are generated by illuminating a gold nanoparticle array with a continuous wave laser. Plasmonic bubbles exhibit…
Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…