Related papers: Dynamical properties of Au from tight-binding mole…
Motivated by the recent rapid development of the field of quantum gases in optical lattices, we present a comprehensive study of the spectrum of ultracold atoms in a one-dimensional optical lattice subjected to a periodic lattice…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
Hydrous phases play a fundamental role in the deep-water cycle on Earth. Understanding their stability and thermoelastic properties is essential for constraining their abundance using seismic tomography. However, determining their elastic…
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing defects that are both chemical (homopolar…
We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with…
Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The simulations use the density-functional…
Room-temperature and low-temperature (77 K) scanning tunneling spectroscopy (STS) and voltage-dependent scanning tunneling microscopy (STM) data are used to study the local electronic properties of the quasi-one-dimensional Si(557)-Au…
A new type of absorbing boundary conditions for molecular dynamics simulations are presented. The exact boundary conditions for crystalline solids with harmonic approximation are expressed as a dynamic Dirichlet- to-Neumann (DtN) map. It…
Motivated by rolling adhesion of white blood cells in the vasculature, we study how cells move in linear shear flow above a wall to which they can adhere via specific receptor-ligand bonds. Our computer simulations are based on a Langevin…
Materials featuring touching points, localized states, and flat bands are of great interest in condensed matter and artificial systems due to their implications in topology, quantum geometry, superconductivity, and interactions. In this…
The lattice vibrations are determined in the quasi-harmonic approximation for elemental Au and Cu to twice their normal density by first-principles electronic band-structure calculations. It is found for these materials that the important…
To better understand the many effects of temperature on the optical properties of metals, we experimentally and theoretically quantify the electron vs. phonon contributions to the thermoreflectance spectra of gold. We perform a series of…
We demonstrate how supercell implementations of conventional lattice dynamical calculations can be used to determine the extent and nature of disorder-induced broadening in the phonon dispersion spectrum of disordered crystalline materials.…
Dynamic properties of molecular motors that fuel their motion by actively interacting with underlying molecular tracks are studied theoretically via discrete-state stochastic ``burnt-bridge'' models. The transport of the particles is viewed…
Multi-temperature models are nowadays often used to quantify the ultrafast electron-phonon (boson) relaxations and coupling strengths in advanced quantum solids. To test their applicability we study the time evolution of the electron…
The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…
The transport of optically excited, hot electrons in heterostructures is analyzed by femtosecond, time-resolved two-photon photoelectron emission spectroscopy (2PPE) for epitaxial Au/Fe/MgO(001). We compare the temporal evolution of the…