Related papers: Machine Learning Small Polaron Dynamics

Polaron formation in pump-probe experiments is an inherently non-equilibrium phenomenon, driven by the ultrafast coupled dynamics of electrons and phonons, and culminating in the emergence of a localized quasiparticle state. In this work,…

Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…

Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…

We apply the Proper Orthogonal Decomposition (POD) method for the efficient simulation of several scenarios undergone by Micro-Electro-Mechanical-Systems, involving nonlinearites of geometric and electrostatic nature. The former type of…

The dynamics of partons and hadrons in relativistic nucleus-nucleus collisions is analyzed within the novel Parton-Hadron-String Dynamics (PHSD) transport approach, which is based on a dynamical quasiparticle model for the partonic phase…

We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…

The recent progress of linear-scaling or O(N) methods in the density functional theory (DFT) is remarkable. We expect that first-principles molecular dynamics (FPMD) simulations based on DFT can now treat more realistic and complex systems…

We study the energetics and transport properties of polarons in the quasi-one dimensional electron system over the liquid helium surface. The localization lengths and the energy of the ground and excited states are calculated within the…

The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…

We demonstrate machine-learning enabled large-scale dynamical simulations of electronic phase separation in double-exchange system. This model, also known as the ferromagnetic Kondo lattice model, is believed to be relevant for the colossal…

The ferromagnetic Kondo model with classical corespins is studied via unbiased Monte-Carlo simulations. We show that with realistic parameters for the manganites and at low temperatures, the double-exchange mechanism does not lead to phase…

We investigate the steady-state electronic transport through a suspended dimer molecule coupled to leads. When strongly coupled to a vibrational mode, the electron transport is enhanced at the phonon resonant frequency and higher-order…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

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…

While Hamiltonian mechanics provides a powerful inductive bias for neural networks modeling dynamical systems, Hamiltonian Neural Networks and their variants often fail to capture complex temporal dynamics spanning multiple timescales. This…

Mesoscopic conductors are electronic systems of sizes in between nano- and micrometers, and often of reduced dimensionality. In the phase-coherent regime at low temperatures, the conductance of these devices is governed by quantum…

The well-known ponderomotive force, arising from the interaction of matter and light, has critical implications across a broad range of fields from laser fusion and astrophysics to laser diagnostics and even pulsed-power experiments. This…

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…

Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…

The translocation of a macromolecule through a nanometer-sized pore is an interesting process with important applications in the development of biosensors for single--molecule analysis and in drug delivery and gene therapy. We have carried…