相关论文: Simple Formula for Marcus-Hush-Chidsey Kinetics
Magnetohydrodynamics (MHD) is a subject concerned with the dynamics of electrically conducting fluids (plasma) and can be applied in electric power generation. As a unique technology for producing direct-current electricity without moving…
This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale…
We introduce a new micro-macro Markov chain Monte Carlo method (mM-MCMC) to sample invariant distributions of molecular dynamics systems that exhibit a time-scale separation between the microscopic (fast) dynamics, and the macroscopic…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
This paper focuses on an optimal error analysis of a fully discrete finite element scheme for the Cahn--Hilliard--magnetohydrodynamic (CH-MHD) system. The method use the standard inf-sup stable Taylor--Hood/MINI elements to solve the…
The theory for electron transport in simple liquids developed by Cohen and Lekner is extended to simple liquid mixtures. The focus is on developing benchmark models for binary mixtures of hard-spheres, using the Percus-Yevick model to…
Diffusion within porous media, such as biological tissues, exhibits departures from conventional Fick's laws, which could result in space-fractional diffusion. The paper considers a reaction-diffusion system with two spatial compartments --…
We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
We outline inconsistencies in presently used models for high energy nuclear scattering, which make their application quite unreliable. Many "successes" are essentially based on an artificial freedom of parameters, which does not exist when…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the asymptotic limit of key energetic and structural properties…
The local balance equations for the density, momentum, and energy of a dilute gas of elastic or inelastic hard spheres, strongly confined between two parallel hard plates are obtained. The starting point is a Boltzmann-like kinetic…
In this work we review the classical recipe for estimating partial cross sections for electron capture into selected energy levels within the Classical Trajectory Monte Carlo (CTMC) method [R.L. Becker and A.D. MacKellar, J. Phys. B: At.…
Particle motion in a cylindrical multiple-cusp magnetic field configuration is shown to be highly (though not completely) chaotic, as expected by analogy with the Sinai billiard. This provides a collisionless, linear mechanism for phase…
Since the seminal works of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting…
The application of the quasi-steady-state approximation to the Michaelis-Menten reaction embedded in large open chemical reaction networks is a popular model reduction technique in deterministic and stochastic simulations of biochemical…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…
In this paper we deal with the low Mach number limit for the system of quantum-hydrodynamics, far from the vortex nucleation regime. More precisely, in the framework of a periodic domain and ill-prepared initial data we prove strong…
We present calculations of the quasi-elastic responses functions in 4He based upon a mean-field model used to perform analogous calculations in heavier nuclei. The meson exchange current contribution is small if compared with the results of…