Related papers: Machine Learning Small Polaron Dynamics
Polarons are composite quasiparticles comprising electronic charge carriers taken together with the alterations they induce in surrounding condensed matter. Strong-coupling polarons form when electronic charge carriers become self-trapped:…
Starting from Holstein's work on small polaron hopping, the evolution equations for localized and extended states in the presence of atomic vibrations are systematically derived for an amorphous semiconductor. The transition probabilities…
CMB (Cosmic Microwave Background) polarization observations test many aspects of cosmological models. Effective pseudoscalar-photon interaction(s) would induce a rotation of linear polarization of electromagnetic wave propagating with…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Predicting the exact many-body quantum dynamics of polarons in materials with strong carrier-phonon interactions presents a fundamental challenge, often necessitating one to adopt approximations that sacrifice the ability to predict the…
Understanding the fundamental properties that dictate photoexcited polarons in materials is critical to tuning their properties. Theoretical models of polarons have only recently been extended to the excited state. Experimental measurements…
Dielectrophoresis (DEP), the motion of polarizable particles in non-uniform electric fields, has become an important tool for the transport, separation, and characterization of microparticles in biomedical and nanoelectronics research. In…
We present a hybrid quantum-classical simulation of charge-polaron transport in conjugated polymers. The charge, which couples to the angular rotations of the monomers, is modeled via the time-dependent Schr\"odinger equation, while the…
The study of polarized radiation transfer in the highly-magnetized surface locales of neutron stars is of great interest to the understanding of accreting X-ray pulsars, rotation-powered pulsars and magnetars. This paper explores scattering…
In many organic molecules the strong coupling of excess charges to vibrational modes leads to the formation of polarons, i.e., a localized state of a charge carrier and a molecular deformation. Incoherent hopping of polarons along the…
Using molecular dynamics simulations we study the static and dynamic properties of spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer network. Purely repulsive (RNP) as well as weakly attractive (ANP) polymer-NP…
A new mechanism is proposed to explain the colossal magnetoresistance and related phenomena. Moving electrons accompanied by Jahn-Teller phonon and spin-wave clouds may form composite polarons in ferromagnetic narrow-band manganites. The…
Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate…
Path-integral approach to the tight-binding polaron is extended to multiple optical phonon modes of arbitrary dispersion and polarization. The non-linear lattice effects are neglected. Only one electron band is considered. The…
The small polaron theory is applied to describe the vibron dynamics in an adsorbed nanowire with a special emphasis onto finite size effects. It is shown that the finite size of the nanowire discriminates between side molecules and core…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Fourier neural operators (FNOs) provide a mesh-independent way to learn solution operators for partial differential equations, yet their efficacy for magnetized turbulence is largely unexplored. Here we train an FNO surrogate for the 2-D…
Machine learning promises to deliver powerful new approaches to neutron scattering from magnetic materials. Large scale simulations provide the means to realise this with approaches including spin-wave, Landau Lifshitz, and Monte Carlo…
Small lattice polarons driven by strong external electric fields are considered. A time-dependent Schroedinger equation is integrated directly in time domain. The field agitates ions both directly and through modulation of carrier density.…
In a number of physical situations, from polarons to Dirac liquids and to non-Fermi liquids, one encounters the "beyond quasiparticles" regime, in which the inelastic scattering rate exceeds the thermal energy of quasiparticles. Transport…