Related papers: Ab Initio Studies of Liquid and Amorphous Ge
For the first time, an experimental determination of the single-particle mean kinetic energies for 3He along the T=2.00 K isotherm in the dense liquid and in the solid hcp and bcc phases is reported. Deep Inelastic Neutron Scattering…
This study explores the suitability of hydrogen-based plasma in direct power extraction (DPE) as a non-conventional electricity generation method. We apply computational modeling and principles in physics and chemistry to estimate different…
By use of the recurrent relation approach (RRA) we study the microscopic dynamics of liquid aluminium at T=973 K and develop a theoretical model which satisfies all the corresponding sum rules. The investigation covers the inelastic…
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of the…
The surface acoustic wave (SAWs) attenuation coefficient $\Gamma$ and the velocity change $\Delta V /V$ were measured for $p$-type Si/SiGe heterostructures in the temperature range 0.7 - 1.6 K as a function of external magnetic field $H$ up…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
We compute quasi-exact \emph{ab initio} path-integral Monte Carlo results for the Matsubara Green's function of the uniform electron gas (UEG) at finite temperature over a broad range of coupling strengths ($r_s=1,\dots,10)$. This allows us…
A novel approach has been developed to calculate the temperature dependence of the optical response of a semiconductor. The dielectric function is averaged over several thermally perturbed configurations that are extracted from molecular…
We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…
High-resolution, inelastic x-ray scattering measurements of the dynamic structure factor S(Q,\omega) of liquid water have been performed for wave vectors Q between 4 and 30 nm^-1 in distinctly different thermodynamic conditions (T= 263 -…
Theoretical estimations for the astrophysical S-factor and the d(alpha,gamma)6Li reaction rates are obtained on the base of the two-body model with the alpha-d potential of a simple Gaussian form, which describes correctly the phase-shifts…
An electrohydrodynamic (EHD) flow in a point-to-ring corona configuration is investigated experimentally, analytically and via a multiphysics numerical model. The interaction between the accelerated ions and the neutral gas molecules is…
GaN is a wide-bandgap semiconductor used in high-efficiency LEDs and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapour phase, and oxygen may be included at this stage. Oxidation represents…
In an attempt to derive thermodynamics from classical mechanics, an approximate expression for the equilibrium temperature of a finite system has been derived [M. Bianucci, R. Mannella, B. J. West, and P. Grigolini, Phys. Rev. E 51, 3002…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
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…