Related papers: Network structure and dynamics of hydrogenated amo…
In the present work, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently…
We explore layered strongly correlated materials as a platform to identify and control unconventional heat transfer phenomena. We demonstrate that these systems can be tailored to sustain a wide spectrum of heat transport regimes, ranging…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Localized defects, unavoidable in real solids, may be simulated in (generically defect-free) cold-atom systems, e.g., via modifications of the optical lattice. We study the Hubbard model on a square lattice with single impurities, pairs of…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
In the study of relaxation processes in coherent non-equilibrium dynamics of quenched quantum systems, ultracold atoms in optical superlattices with periodicity two provide a very fruitful test ground. In this work, we consider the dynamics…
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…
Multiple trapping and release (MTR) is a typical transport mechanism of electron carriers in amorphous and other disordered semiconductors where localized states are significant. Quantitative description of MTR, however, has been based on…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
Recent experiments show that periodic modulations of cold atoms in optical lattices may be used to engineer and explore interesting models. We show that double modulation, combining lattice shaking and modulated interactions allows for the…
We study the XY model on a spherical surface inspired by recently realized spherically confined atomic gases. Instead of a traditional latitude-longitude lattice, we introduce a much more homogeneous spherical lattice, the Fibonacci…
Thermal spike model (TSM) is presently a widely accepted mechanism of swift heavy ion (SHI) - matter interaction. It provides explanation to various SHI induced effects including mixing across interfaces. The model involves electron-phonon…
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom during the desorption process. The…
The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but the atomic-scale effects of hydrogenating the silicon matrix…
We consider a Hamiltonian description of the vibrations of a clamped, elastic circular plate. The Hamiltonian of this system features a potential energy with two distinct contributions: one that depends on the local mean curvature of the…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
The thermodynamics and dynamics of supercooled liquids correlate with their elasticity. In particular for covalent networks, the jump of specific heat is small and the liquid is {\it strong} near the threshold valence where the network…
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…