Related papers: Dynamic Structure Factor of Liquid and Amorphous G…
In this paper the investigation of the dynamical processes of liquid alkali metals is executed by analyzing the time scales of relaxation processes in liquids. The obtained theoretical dynamic structure factor $S(k,\omega)$ for the case of…
We compute the dynamical structure factor S(q,tau) of an elastic medium where force dipoles appear at random in space and in time, due to `micro-collapses' of the structure. Various regimes are found, depending on the wave vector q and the…
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 report the first measurements of the dynamics of liquid germanium (l-Ge) by quasi-elastic neutron scattering on time-of-flight and triple-axis spectrometers. These results are compared with simulation data of the structure and dynamics…
We study the finite temperature dynamical structure factor $S(k,\omega)$ of a 1D Bose gas using numerical simulations of the Gross--Pitaevskii equation appropriate to a weakly interacting system. The lineshape of the phonon peaks in…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
We present measurements of the dynamical structure factor $S(q,\omega)$ of an interacting one-dimensional (1D) Fermi gas for small excitation energies. We use the two lowest hyperfine levels of the $^6$Li atom to form a pseudo-spin-1/2…
The zero-temperature dynamical structure factor of the one-dimensional Bose gas with delta-function interaction (Lieb-Liniger model) is computed using a hybrid theoretical/numerical method based on the exact Bethe Ansatz solution, which…
This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH$_2$ at density 0.954 g/cm$^3$ in the temperature range from 5 kK up to 100 kK. The calculation is…
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from…
In order to identify possible experimental signatures of the superfluid to Mott-insulator quantum phase transition we calculate the charge structure factor $S(k,\omega)$ for the one-dimensional Bose-Hubbard model using the dynamical…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…
We calculate the dynamical structure factor S(q, {\omega}) of a weakly interacting helical edge state in the presence of a magnetic field B. The latter opens a gap of width 2B in the single-particle spectrum, which becomes strongly…
We compute the zero-temperature dynamical structure factor of one-dimensional liquid $^4$He by means of state-of-the-art Quantum Monte Carlo and analytic continuation techniques. By increasing the density, the dynamical structure factor…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
The kinetics of intrinsic and dopant-enhanced solid phase epitaxy (SPE) is stud- ied in amorphous germanium (a-Ge) layers formed by ion implantation on <100> Ge substrates. The SPE rates were measured with a time-resolved reflectivity (TRR)…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally amorphisized periodically continued cells with at least 64 atoms, and calculate their radial distribution functions.…