Related papers: Electronic quantum effect on hydrogen bond geometr…
The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the small effects of temperature change in the liquid, are quantitatively reproduced…
Using dynamical-mean-field theory, we investigate the electronic properties of quantum wells consisting of a $t^1_{2g}$-electron system with strong correlations. The special focus is on the subband structure of such quantum wells. The…
Motivated by recent experimental studies of hydrogen-bonded molecular conductors $\kappa$-$X_3$(Cat-EDT-TTF)$_2$ [$X$=H, D], interplays of protons and correlated electrons, and their effects on magnetic, dielectric, and optical properties,…
We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of…
We compare the spatial correlations of bond-breaking events and bond-orientational relaxation in a model two-dimensional liquid undergoing Newtonian dynamics. We find that the relaxation time of the bond-breaking correlation function is…
The modification of dominant coherent structures that extend through the log-region of a drag reduced turbulent boundary layer is studied via examination of two-point correlations from time-resolved particle-image-velocimetry. Measurements…
We present numerical calculations of the electron effective mass in an interacting, ferromagnetic, two-dimensional electron system. We consider quantum interaction effects associated with the charge-density fluctuation induced many-body…
Water hydrating phospholipid membranes determine their stability and function, as well as their interaction with other molecules. In this article we study, using all-atom molecular dynamics simulations, the rotational and translational…
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…
Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in hydrogen is subject to a…
We study a system composed of a hydrogen atom interacting with an infinite conductor wall. The interaction energy decays like $L^{-3}$, where $L$ is the distance between the atom and the wall, due to the emergence of the van der Waals…
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
The structure of a water adlayer on Pt(111) surface is investigated by extensive first principle calculations. Only allowing for proton disorder the ground state energy can be found. This results from an interplay between water/metal…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology. Using a first-principles,…
From first principles calculations we determine the Coulomb interaction between two holes on oligo-acene and -thiophene molecules in a crystal, as a function of the oligomer length. The relaxation of the molecular geometry in the presence…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
In bilayer systems electron-hole (e-h) pairs with spatially separated components (i.e., with electrons in one layer and holes in the other) can be condensed to a superfluid state when the temperature is lowered. This article deals with the…
Quantum entanglement effects between the electronic spin and charge degrees of freedom are examined in an organic molecular solid, termed a dimer-Mott insulating system, in which molecular dimers are arranged in a crystal as fundamental…