相关论文: Thermal boundary resistance predictions with non-e…
We consider effects of strong light-matter interaction on electronic friction in molecular junctions within generic model of single molecule nano cavity junction. Results of the Hubbard NEGF simulations are compared with mean-field NEGF and…
Achieving self-consistent performance predictions for ITER requires integrated modeling of core transport and divertor power exhaust under realistic impurity conditions. We present results from the first systematic power-flow and…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
In a number of current experiments in the field of spin-caloritronics a temperature gradient across a nanostructured interface is applied and spin-dependent transport phenomena are observed. However, a lack in the interpretation and…
We discuss recent \emph{ab initio} calculations based on self-consistent Green's function theory. It is found that a simple extension of the formalism to account for two-nucleon scattering outside the model space allows to calculate…
Using a semiclassical Boltzmann transport equation (BTE) approach, we derive analytical expressions for electric and thermoelectric transport coefficients of graphene in the presence and absence of a magnetic field. Scattering due to…
Hydrodynamic second sound can be generated by heat pulses when the phonon-phonon interaction is dominantly momentum conserving, and the propagation of the temperature field becomes wavelike rather than diffusive. While the Boltzmann…
Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
This work describes a novel simulation approach that combines machine learning and device modelling simulations. The device simulations are based on the quantum mechanical non-equilibrium Greens function (NEGF) approach and the machine…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…
Experimental observation of highly reduced thermal conductivity in surface-roughness dominated silicon nanowires have generated renewed interest in low-dimensional thermoelectric devices. Using a previous work where the scattering of…
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…
The kinematic lower bound for the single scattering of neutrons produced in DT fusion reactions produces a backscatter edge in the measured neutron spectrum. The energy spectrum of backscattered neutrons is dependent on the scattering ion…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…
The thermal coefficient of resistance (TCR) for epitaxial silicon-germanium (SiGe) layers has been analyzed by experiment and simulation. Predictive simulation using drift-diffusion formalism and self-consistent quantum-mechanical solutions…
Mechanical topological insulators are well understood for linear and weakly nonlinear systems, however traditional analysis methods break down for strongly nonlinear systems since linear methods can not be applied in that case. We study one…