Related papers: Charge mobility of discotic mesophases: A multisca…
This work reports an investigation of electron transport in monoclinic \beta-Ga2O3 based on a combination of density functional perturbation theory based lattice dynamical computations, coupling calculation of lattice modes with collective…
Charge transport in disordered two-dimensional (2D) systems showcases a myriad of unique phenomenologies that highlight different aspects of the underlying quantum dynamics. Electrons in such systems undergo a crossover from ballistic…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
We compute the first-order hydrodynamic transport coefficients (shear viscosity $\eta$, bulk viscosity $\zeta$, and charge conductivity $\sigma$) for a broad class of strongly coupled, four-dimensional charged relativistic gauge theory…
We introduce a semiclassical model for moving highly excited atomic ions in a magnetic field which allows us to describe the mixing of the Landau orbitals of the center of mass in terms of the electronic excitation and magnetic field. The…
The dephasing time in coupled mesoscopic conductors is caused by the fluctuations of the dipolar charge permitted by the long range Coulomb interaction. We relate the phase breaking time to elementary transport coefficients which describe…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
The low-field electron diffusion, noise, and the conduction in amorphous chalcogenides are investigated by means of a Monte Carlo implementation of a full three- dimensional variable-range hopping transport model between localized states.…
The two-dimensional spectroscopy has recently revealed oscillatory behavior of excitation dynamics in molecular systems. However, in the majority of cases it is strongly debated if excitonic or vibrational wavepackets, or evidences of…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…
Bloch-Boltzmann transport theory fails to describe the carrier diffusion in current crystalline organic semiconductors, where the presence of large-amplitude thermal molecular motions causes substantial dynamical disorder. The charge…
We study exciton quantum transfer along a molecular chain whilst accounting for the effects of permanent dipoles that are induced by charge displacements in the molecular orbitals. These effects are typically neglected as they do not arise…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
Charge transport in amorphous semiconductors having spatially correlated exponential density of states (DOS) has been considered for the arbitrary behavior of the correlation function of random energies. Average carrier velocity is exactly…
Two-dimensional layered bronze (HB) materials are a new class of mixed-valence hybrid organic-inorganic metal oxides that demonstrate great potential as advanced functional materials for next-generation electronics. Recently, new hybrid…
We consider adiabatic charge transport through mesoscopic metallic samples caused by a periodically changing external potential. We find that both the amplitude and the sign of the charge transferred through a sample per period are random…
The interplay between lattice distortions and charge carriers governs the properties of many functional oxides. In alkali-doped LiMgPO4, a significant enhancement in dosimetric response is observed, but its microscopic origin is not…
In a number of physical situations, from polarons to Dirac liquids and to non-Fermi liquids, one encounters the "beyond quasiparticles" regime, in which the inelastic scattering rate exceeds the thermal energy of quasiparticles. Transport…
Using Monte Carlo simulations, we investigate the structural characteristics of an interacting hard sphere system with shifted charge to elucidate the effect of the non-centrosymmetric interaction on its phase behavior. Two different phase…