相关论文: Charge Transfer Simulations using Hamiltonian Elem…
After the seminal work of R. Landauer in 1957 relating the electrical resistance of a conductor to its scattering properties, much progress has been made in our ability to predict the performance of electron devices in the DC (stationary)…
An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using…
We consider nonequilibrium transport in a simple chain of identical mechanical cells in which particles move around. In each cell, there is a rotating disc, with which these particles interact, and this is the only interaction in the model.…
We present the implementation and application of a multiphysics simulation technique to carrier dynamics under electromagnetic excitation in supported two-dimensional electronic systems. The technique combines ensemble Monte Carlo (EMC) for…
The recent increase in computational resources and data availability has led to a significant rise in the use of Machine Learning (ML) techniques for data analysis in physics. However, the application of ML methods to solve differential…
We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\"uttiker's probe technique" can properly…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and…
The combinations of machine learning with ab initio methods have attracted much attention for their potential to resolve the accuracy-efficiency dilemma and facilitate calculations for large-scale systems. Recently, equivariant message…
Hierarchical Temporal Memory (HTM) is a computational theory of machine intelligence based on a detailed study of the neocortex. The Heidelberg Neuromorphic Computing Platform, developed as part of the Human Brain Project (HBP), is a…
Charge transport in disordered organic semiconductors occurs by hopping of charge carriers between localized sites that are randomly distributed in a strongly energy dependent density of states. Extracting disorder and hopping parameters…
Hybrid machine learning based on Hamiltonian formulations has recently been successfully demonstrated for simple mechanical systems, both energy conserving and not energy conserving. We introduce a pseudo-Hamiltonian formulation that is a…
Spatial manipulation of current flow in graphene could be achieved through the use of a tilted pn junction. We show through numerical simulation that a pseudo-Hall effect (i.e. non-equilibrium charge and current density accumulating along…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
In this paper we present a method to numerically study transverse Hall conductances using a two-terminal setup. Using nonlinear transport concepts we find that the Hall voltage dependence on the model parameters can be investigated from the…
We probed the charge transfer interaction between the amine-containing molecules: hydrazine, polyaniline and aminobutyl phosphonic acid, and carbon nanotube field effect transistors (CNTFETs). We successfully converted p-type CNTFETs to…
All local electronic properties of graphene on a hexagonal boron nitride (hBN) substrate exhibit spatial moir\'e patterns related to lattice constant and orientation differences between shared triangular Bravais lattices. We apply a…
Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…