相关论文: Electronic structure of water from Koopmans-compli…

The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…

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…

2D-Raman-THz spectroscopy of liquid water, which has been presented recently (Proc. Natl. Acad. Sci. USA 110, 20402 (2013)), directly probes the intermolecular degrees of freedom of the hydrogen-bond network. However, being a relatively new…

Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H$_2$O) and heavy water (D$_2$O) within the isothermal-isobaric ensemble. In particular, the deep neural network is…

The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…

Electronic band structures underlie the physical properties of crystalline materials, their geometrical exploration renovates the conventional cognition and brings about novel applications. Inspired by geometry phases, we introduce a…

I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…

We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…

We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…

While many vibrational Raman spectroscopy studies of liquid water have investigated the temperature dependence of the high-frequency O-H stretching region, few have analyzed the changes in the Raman spectrum as a function of temperature…

The contact of water with semiconductors typically changes its surface electronic structure by oxidation or corrosion processes. A detailed knowledge - or even control of - the surface structure is highly desirable, as it impacts the…

The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…

In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…

The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…

The unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, water molecules exhibit preferential orientations and an…

Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…

A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…

It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…

Combining the principal component analysis (PCA) of X-ray spectrum with MD simulations, we experimentally reveal the existence of three basic components in water. These components exhibit distinct structures, densities, and temperature…

Koopmans-compliant functionals have been shown to provide accurate spectral properties for molecular systems; this accuracy is driven by the generalized linearization condition imposed on each charged excitation - i.e. on changing the…