Related papers: Correlation-Driven Charge Migration as Initial Ste…
We have studied the electron hopping in a two-CdSe quantum dot system linked by an azobenzene-derived light-switching molecule. This system can be considered as a prototype of a QD supercrystal. Following the computational strategies given…
It is shown that in general electron gas heating inevitably results in the change of the carrier concentration in the conduction band. It is proved, that this change, as a rule, leads to the kinetic coefficient nonlinearity of the same…
We study charge and spin transport in systems composed of itinerant electrons and localized magnetic moments of a Kitaev quantum spin liquid (QSL) phase. For example, $\alpha-{\rm RuCl}_3$ either intrinsically doped or in proximity to…
In a one dimensional lattice thermal fluctuations destroy the long-range order making particles of the lattice move on a scale much larger than the lattice spacing. We discuss the assumption that this motion may be responsible for the…
Recent progress in growth and characterization of thin-film VO$_2$ has shown its electronic properties can be significantly modulated by epitaxial matching. To throw new light on the concept of `Mott engineering', we develop a…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
It has been observed in fossil tracks and experiments in the layered silicate mica muscovite the transport of charge through the cation layers sandwiched between the layers of tetrahedra-octahedra-tetrahedra. A classical model for the…
Coulomb coupling between proximal layers in graphene heterostructures results in efficient energy transfer between the layers. We predict that, in the presence of correlated density inhomogeneities in the layers, vertical energy transfer…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
We report on an experimental and theoretical study of the ionization-fragmentation dynamics of argon dimers in intense few-cycle laser pulses with a tagged carrier-envelope phase. We find that a field-driven electron transfer process from…
We develop a detailed analysis of electron transport in normal diffusive conductors in the presence of proximity induced superconducting correlation. We calculated the linear conductance of the system and the profile of the electric field.…
We explore a novel coupling mechanism of electrons with the transverse optical (TO) phonon branch in a regime when the TO mode becomes highly anharmonic and drives the ferroelectric phase transition. We show that this anharmonicity, which…
Electronic many-body effects alone can be the driving force for an ultrafast migration of a positive charge created upon ionization of molecular systems. Here we show that this purely electronic phenomenon generates a characteristic IR…
We present a generic model of cell motility generated by acto-myosin contraction of the cell cortex. We identify analytically dynamical instabilities of the cortex and show that they trigger spontaneous cortical flows which in turn can…
Our previously introduced QTPIE (charge transfer with polarization current equilibration) model (J. Chen and T. J. Martinez, Chem. Phys. Lett. 438, 315 (2007)) is a fluctuating-charge model with correct asymptotic behavior. Unlike most…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
High entropy alloys present a new class of disordered metals which hold promising prospects for the next generation of materials and technology. However, much of the basic physics underlying these robust, multifunctional materials -- and…
For decades, scientists have studied the intricate charge migration dynamics, where after ionization a localized charge distribution ("hole") migrates across the molecule on a femtosecond timescale. This has the potential for controlling…
We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…
A simplified model has previously described the inductive charging of colliding identical grains in the presence of an external electric field. Here we extend that model by including heterogeneous surface charge distributions, grain…