Related papers: Machine Learning Small Polaron Dynamics
The Pomeron dynamics is investigated via deep inelastic scattering (DIS) at small x in the framework of holographic quantum chromodynamics. The small x DIS process is assumed to be described by the graviton exchange between external vector…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Individual processive molecular motors, of which conventional kinesin is the most studied quantitatively, move along polar molecular tracks and, by exerting a force ${\bm F} = (F_x,F_y,F_z)$ on a tether, drag cellular cargoes, {\em in…
In semiconductors, quantum confinement can greatly enhance the interaction between band carriers (electrons and holes) and dopant atoms. One manifestation of this enhancement is the increased stability of exciton magnetic polarons in…
Modulating ion transport through nanoporous membranes is critical to many important chemical and biological separation processes. The corresponding transport timescales, however, are often too long to capture accurately using conventional…
Miniaturized, self-propelled locomotors use chemo-mechanical transduction mechanisms to convert fuel in the environment to autonomous motion. Recent experimental and theoretical studies demonstrate that these autonomous engines can…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
On the basis of the two-site polaron problem, which we solve by exact diagonalization, we analyse the spectral properties of polaronic systems in view of discerning localized from itinerant polarons and bound polaron pairs from an ensemble…
The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…
Machine learning (ML) is rapidly transforming the way molecular dynamics simulations are performed and analyzed, from materials modeling to studies of protein folding and function. ML algorithms are often employed to learn low-dimensional…
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…
Surface plasmon polariton is collective oscillation of the free electrons at metal dielectric interface. As a wave phenomenon, surface plasmon polaritons can be focused using appropriate excitation geometry of metallic structures. We…
Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…
Polar bubble domains are complex topological defects akin to magnetic skyrmions that can spontaneously form in ferroelectric thin films and superlattices. They can be deterministically written and deleted and exhibit a set of properties,…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
Having access to the parton-level kinematics is important for understanding the internal dynamics of particle collisions. Here, we present new results aiming to an efficient reconstruction of parton collisions using machine-learning…
Two-dimensional (2D) magnets offer a rich platform for exploring emergent spin phenomena due to their unique and diverse magnetic properties. Beyond intrinsic magnetism, external manipulation$\unicode{x2013}$such as defect engineering,…
We present a unified view of the transport properties of small-polarons in the Holstein model at low carrier densities, based on the Dynamical Mean Field Theory. The nonperturbative nature of the approach allows us to study the crossover…
In the context of high-energy physics, a reliable description of the parton-level kinematics plays a crucial role for understanding the internal structure of hadrons and improving the precision of the calculations. Here, we study the…
Inspired by Holstein's work on small polaron hopping, the evolution equations of localized states and extended states in presence of atomic vibrations are derived for an amorphous semiconductor. The transition probabilities are obtained for…