相关论文: Charge Transfer Simulations using Hamiltonian Elem…

The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…

We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…

The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the…

We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…

We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a…

We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…

We use HIP-NN, a neural network architecture that excels at predicting molecular energies, to predict atomic charges. The charge predictions are accurate over a wide range of molecules (both small and large) and for a diverse set of charge…

We present a trajectory-resolved framework for charge transport in graphene and related two-dimensional carbon systems beyond the ideal ballistic and fully coherent limits. Transport is described by kinetic Monte Carlo hopping on a…

We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…

Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…

In this article, we present an alternative method for simulating charge transport in disordered organic materials by using a buffer lattice at the boundary. This method does not require careful tracking of carrier's hopping pattern across…

Simulations of charge transport in graphene are presented by implementing a recent method published on the paper: V. Romano, A. Majorana, M. Coco, "DSMC method consistent with the Pauli exclusion principle and comparison with deterministic…

We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…

We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…

Transport phenomena play a key role in a variety of application domains, and efficient simulation of these dynamics remains an outstanding challenge. While quantum computers offer potential for significant speedups, existing algorithms…

There has been a recent surge of interest in understanding charge transport at atomic scales. The motivations are myriad, including understanding the conductance properties of peptides measured experimentally. In this study, we propose a…

We present the results of a numerical investigation of charged-particle transport across a synthesized magnetic configuration composed of a constant homogeneous background field and a multiscale perturbation component simulating an effect…

Modeling of conservative systems with neural networks is an area of active research. A popular approach is to use Hamiltonian neural networks (HNNs) which rely on the assumptions that a conservative system is described with Hamilton's…

Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…

We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a…