Related papers: Machine Learning Small Polaron Dynamics
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We introduce a scalable, translationally invariant variational theory for ab initio polarons that remains applicable across coupling regimes without resorting to supercells. Our approach combines a momentum-projected Toyozawa-type…
We present a novel theory of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal…
Electron-phonon coupling, diagonal in a real space formulation, leads to polaron paradigm of smoothly varying properties. However, fundamental changes, namely the singular behavior of polarons, occur if non-diagonal pairing is involved into…
Various charge migration mechanisms in the DNA are studied within the framework of the Peyrard-Bishop-Holstein model which has been widely used to address charge dynamics in this macromolecule. To analyze these mechanisms we consider…
The increasing penetration of renewable energy sources, characterised by low inertia and intermittent disturbances, presents substantial challenges to power system stability. As critical indicators of system stability, frequency dynamics…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
We theoretically study the spin-polarized transport through a single-molecule magnet, which is weakly coupled to ferromagnetic leads, by means of the rate-equation approach. We consider both the ferromagnetic and antiferromagnetic…
The energetics and transport properties of the polaron in the anisotropic surface over liquid helium are investigated. The localization radii and the energy of the ground and excited states are calculated using the variational method within…
The understanding of how the sub-nanoscale exchange interaction evolves in macroscale correlations and ordered phases of matter, such as magnetism and superconductivity, requires to bridge the quantum and classical worlds. This monumental…
We report on a theoretical investigation concerning the polaronic effect on the transport properties of a charge carrier in the one-dimensional molecular chain. Our technique is based on the Feynman's path integral approach. Analytical…
In the present study we revise the possible polaron contribution to the charge and energy transfer over long distances in biomolecules like DNA. The harmonic and the simple inharmonic ($U(x) = x^2/2 - \beta x^3/3$) lattices are considered.…
Many dynamical systems -- from robots interacting with their surroundings to large-scale multiphysics systems -- involve a number of interacting subsystems. Toward the objective of learning composite models of such systems from data, we…
Externally powered magnetic nanomotors are of particular interest due to the potential use for \emph{in vivo} biomedical applications. Here we develop a theory for dynamics and polarization of recently fabricated superparamagnetic chiral…
Quasiparticles in liquid crystals, such as torons and skyrmions, represent a new class of topologically protected solitonic excitations, offering a promising route toward soft microrobotics. Here we demonstrate that torons can be propelled…
Polarons are quasiparticles that arise from the interaction of electrons or holes with lattice vibrations. Though polarons are well-studied across multiple disciplines, experimental observations of polarons in two-dimensional crystals are…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Magnetotransport properties of the compound Ca4Mn3O10 are interpreted in terms of activated hopping of small magnetic polarons in the non-adiabatic regime. Polarons are most likely formed around Mn3+ sites created by oxygen…
Electric field-induced studies, including phase transition and polarization hysteresis, for ferroelectric HfO2 at the atomic scale are critical since they can largely affect its application in ferroelectric and dielectric devices. However,…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…