相关论文: Charge Transfer Simulations using Hamiltonian Elem…

We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…

The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…

Different techniques of event biasing have been implemented in the particle-based Monte Carlo simulations of a 15nm n-channel MOSFET. The primary goal is to achieve enhancement in the channel statistics and faster convergence in the…

We investigate a series of liquid-crystalline phthalocyanines (metal-free and Cu, Zn, Ni, Co complexes) by correlating their vibrational signatures with their electronic performance in organic thin-film transistors (OTFTs). Raman…

Nonequilibrium electronic forces play a central role in voltage-driven phase transitions but are notoriously expensive to evaluate in dynamical simulations. Here we develop a machine learning framework for adiabatic lattice dynamics coupled…

Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of…

In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…

Charge transport processes in disordered complex media are accompanied by anomalously slow relaxation for which usually a broad distribution of relaxation times is adopted. To account for those properties of the environment, a standard…

Neutron cross section matrices for fission and scattering data are required for each material, temperature, and enrichment level to calculate the neutron transport equation accurately. This information can be a limiting factor when using…

We present a theory for charge and heat transport parallel to the interfaces of a multilayer (ML) in which the interfacing gives rise the redistribution of the electronic charges. The ensuing electrical field couples self-consistently to…

Simulations of exciton and charge hopping in amorphous organic materials involve numerous physical parameters. Each of these parameters must be computed from costly ab initio calculations before the simulation can commence, resulting in a…

Transport phenomena at the nanoscale are of interest due to the presence of both quantum and classical behavior. In this work, we demonstrate that quantum transport efficiency can be enhanced by a dynamical interplay of the system…

Machine-learning (ML) force fields enable large-scale simulations with near-first-principles accuracy at substantially reduced computational cost. Recent work has extended ML force-field approaches to adiabatic dynamical simulations of…

Using the Wang-Landau flat histogram Monte Carlo (FHMC) simulation technique, we were able to study two types of triangulated spherical surface models in which the two-dimensional extrinsic curvature energy is assumed in the Hamiltonian.…

The effective spin Hamiltonian method is widely adopted to simulate and understand the behavior of magnetism. However, the magnetic interactions of some systems, such as itinerant magnets, are too complex to be described by any explicit…

For emerging applications of hybrid pixel detectors which require high spatial resolution, e.g., subpixel interpolation in X-ray imaging and deep learning-based electron localization, accurate modeling of charge transport processes in the…

Transport of quantum or classical waves in open systems is known to be strongly affected by non-Hermitian terms that arise from an effective description of system-enviroment interaction. A simple and paradigmatic example of non-Hermitian…

Transport of quantum information in linear spin chains has been the subject of much theoretical work. Experimental studies by nuclear spin systems in solid-state by NMR (a natural implementation of such models) is complicated since the…

Methane adsorption and its effect on fluid flow in shale matrix are investigated through multi-scale simulation scheme by using molecular dynamics (MD) and lattice Boltzmann (LB) methods. Equilibrium MD simulations are conducted to study…

We investigate a theoretical model applicable to molecular conductors, such as TTP and $M(dmit)_2$ salts [M=Ni, Pd, Pt], whose charge carriers orig inate from two kinds of molecular orbitals. The model Hamiltonian consists of two…