相关论文: Charge Transfer Simulations using Hamiltonian Elem…
As a reduced representation of the nonlinear spectral fluxes of ideal invariants in incompressible magnetohydrodynamics, we construct a gradient-diffusion network model that combines phenomenological considerations and geometrical analysis…
A semiclassical model of charge transport in a semiconductor superlattice is solved, using moments in the wavenumber direction and finite elements in the spatial direction (first order). The selection of numerical methods guarantees the…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
This paper introduces a method to identify traps in molecular charge transport networks as obtained by multiscale modeling of organic semiconductors. Depending on the materials, traps can be defect-like single molecules or clusters of…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
Building on the recent success of a quantum-classical method for computing transport properties in the Holstein model with a single phonon mode [P. Mitri\'c et al., Phys. Rev. B ${\bf 111}$, L161105 (2025)], we now assess its reliability in…
Data-driven modeling of physical systems often relies on learning both positions and momenta to accurately capture Hamiltonian dynamics. However, in many practical scenarios, only position measurements are readily available. In this work,…
Artificial graphene consisting of honeycomb lattices other than the atomic layer of carbon has been shown to exhibit electronic properties similar to real graphene. Here, we reverse the argument to show that transport properties of real…
In order to quickly study quantum devices in transient problems, this work demonstrates an analytical algorithm to solve the Hartree potential associated with charge fluctuations in the time-dependent non-equilibrium green function (TDNEGF)…
The dynamic disorder model for charge carrier transport in organic semiconductors has been extensively studied in recent years. Although it is successful on determining the value of bandlike mobility in the organic crystalline materials,…
Accurate dynamic models are crucial for many robotic applications. Traditional approaches to deriving these models are based on the application of Lagrangian or Newtonian mechanics. Although these methods provide a good insight into the…
We present a thermodynamically consistent phase-field model for simulating fluid transport across semi-permeable membranes, with a particular focus on osmotic pressure effects. The model extends the classical Navier-Stokes-Cahn-Hilliard…
Polymer-assisted ion transport underpins both energy storage technologies and emerging neuromorphic computing devices. Efficient modeling of ion migration is essential for understanding the performance of batteries and memristors, but it…
Current nanofriction experiments on crystals, both tip-on-surface and surface-on-surface, provide force traces as their sole output, typically exhibiting atomic size stick-slip oscillations. Physically interpreting these traces is a task…
The Boltzmann transport equation is one of the most relevant framework to study the heat transport at the nanoscale, beyond the diffusive regime and up to the micrometer-scale. In the general case of three-dimensional devices, the particle…
The properties of Mn-doped GaAs are studied at several doping levels and hole compensations, using a real-space Hamiltonian on an fcc lattice that reproduces the valence bands of undoped GaAs. Large-scale Monte Carlo (MC) simulations on a…
This study presents a Monte Carlo simulation tool for modeling the transportation processes of thermal electrons in noble liquids, specifically focusing on liquid argon and liquid xenon. The study aims to elucidate the microscopical…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…