Related papers: Machine Learning Small Polaron Dynamics
We study superconductivity in paramagnetic and ferromagnetically-ordered phases in a two-dimensional electron system with parabolic fermionic dispersion and short-range repulsive interaction. In the paramagnetic phase, we find that a weak…
Charge carriers that execute multi-phonon hopping generally interact strongly enough with phonons to form polarons. A polarons sluggish motion is linked to slowly shifting atomic displacements that severely reduce the intrinsic width of its…
The interplay of spin and charge degrees of freedom, introduced by doping mobile holes into a Mott insulator with strong anti-ferromagnetic (AFM) correlations, is at the heart of strongly correlated matter such as high-Tc cuprate…
As function approximators, deep neural networks have served as an effective tool to represent various signal types. Recent approaches utilize multi-layer perceptrons (MLPs) to learn a nonlinear mapping from a coordinate to its corresponding…
An analytical variational method is applied to the molecular Holstein Hamiltonian in which the dispersive features of the dimension dependent phonon spectrum are taken into account by a force constant approach. The crossover between a large…
Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To date most theoretical studies of so-called large polarons,…
We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated…
Developing devices using disordered organic semiconductors requires accurate and practical models of charge transport. In these materials, charge transport occurs through partially delocalised states in an intermediate regime between…
Transition metal oxides such as \ce{BiVO4} are promising materials as photoelectrodes in solar-to-fuel conversion applications. However, their performance is limited by the low carrier mobility (especially electron mobility) due to the…
In this paper we present an overview of recent progress made in the understanding of the spin-torque induced magnetization dynamics in nanodevices using mesoscopic micromagnetic simulations. We first specify how a spin-torque term may be…
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
A newly developed fast molecular-dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular-dynamics simulations based on a first-principles effective…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission in planar nanodiodes. The effects of space charge and emitter radius are examined and compared to previous…
Polar solitons, i.e., solitonic waves accompanying asymmetry of geometry or phase, have garnered attention in polar systems, such as ferroelectric or magnetoelectric materials, where they play a critical role in topological transitions and…
Localized modes in one dimensional topological systems, such as Majonara modes in topological superconductors, are promising platforms for robust information processing. In one dimensional topological insulators, mobile topological solitons…
Materials containing high densities of exceptionally displaceable ions (e.g. perovskites) have extremely large ratios of their static to high-frequency dielectric constants, > 2. Large polarons form in such materials as their electronic…
Phonon polaritons (PhPs) (light coupled to lattice vibrations) in the highly anisotropic polar layered material molybdenum trioxide (\alpha-MoO_3) are currently the focus of intense research efforts due to their extreme subwavelength field…
The results of a comparative study of electronic spectral properties as well as phonon Probability Distribution Function (PDF) are reported. The study is done using Dynamical Mean Field Theory for the half-filled spinless and spinful…
We introduce a theoretical model to scrutinize the conductivity of small polarons in one-dimensional disordered systems, focusing on two crucial --as will be demonstrated-- factors: the density of states and the spatial extent of the…