相关论文: Kinetic Expression for Optimal Catalyst Electronic…
Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport…
The method of the quantum kinetic equation is applied to the problem of renormalization of the conductivity of normal metals by gauge electron-electron interactions. It is shown that in the three-dimensional case the relativistic…
We present a modified simulated annealing method with a dynamical choice of the cooling temperature. The latter is determined via a closed-loop control and is proven to yield exponential decay of the entropy of the particle system. The…
We have performed hybrid kinetic-fluid simulations of a positive column in AC Argon discharges over a range of driving frequencies f and gas pressure p for the conditions when the spatial nonlocality of the Electron Energy Distribution…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
Electrochemical kinetics at electrode-electrolyte interfaces limit performance of devices including fuel cells and batteries. While the importance of moving beyond Butler-Volmer kinetics and incorporating the effect of electronic density of…
Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of these experiments relies on considering the spin of electrons as the sole relevant degree of…
We establish the quantum mechanics of composite fermions based on the dipole picture initially proposed by Read. It comprises three complimentary components: a wave equation for determining the wave functions of a composite fermion in ideal…
The energy dependence of the rates of the reactions between He$^+$ and ammonia (NY$_3$, Y= {H,D}), forming NY$_2^+$, Y and He as well as NY$^+$, Y$_2$ and He, and the corresponding product branching ratios have been measured at low…
An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…
The physical mechanism for metal ablation induced by femtosecond laser irradiation was investigated. Results of calculations based on finite-temperature density functional theory (FTDFT) indicate that condensed copper becomes unstable at…
More than a century has passed since van't Hoff and Arrhenius formulated their celebrated rate theories, but there are still elusive aspects in the temperature-dependent phase transition kinetics of molecular systems. Here I present a…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Detecting hydrodynamic fingerprints in the flow of electrons in solids constitutes a dynamic field of investigation in contemporary condensed matter physics. Most attention has been focused on the regime near the degeneracy temperature when…
An elastic anomaly, observed in the heavy Fermi liquid state of Ce alloys (for example, CeCu_6 and CeTe), is analyzed by using the infinite-U Anderson lattice model. Four atomic energy levels are assumed for f-electrons. Two of them are…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
A theoretical description of time correlation functions for electron properties in the presence of a positive ion of charge number Z is given. The simplest case of an electron gas distorted by a single ion is considered. A semi-classical…
Ammonia poses significant environmental challenges due to its role in water pollution, contributing to eutrophication and several detrimental environmental and ecological issues. Addressing the efficient removal or conversion of ammonia is,…
The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…
A kinetic Monte Carlo (KMC) method is presented to simulate the electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM)…