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Constructing physical models of living cells and tissues is an extremely challenging task because of the high complexities of both intra- and intercellular processes. In addition, the force that a single cell generates vanishes in total due…
We study a simple quantum mechanical symmetric donor-acceptor model for electron transfer (ET) with coupling to internal deformations. The model contains several basic properties found in biological ET in enzymes and photosynthetic centers;…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a proeminent role in this field since they…
In an earlier paper (physics/0006012) we had developed a method for computing the effective energy transfer between any two Fourier modes in fluid or magnetohydrodynamic (MHD) flows. This method is applied to a pseudo-spectral, direct…
High-throughput characterization often requires estimating parameters and model dimension from experimental data of limited quantity and quality. Such data may result in an ill-posed inverse problem, where multiple sets of parameters and…
Under low-collisionality conditions the isotropic part of the electron velocity distribution function in a plasma becomes non-local and the electrons can be described by a single global distribution function . This is also the regime…
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to…
The Kondo-Heisenberg model is used for a microscopic demonstration of existence of a peculiar metallic state with unbroken translational symmetry where the Fermi surface volume is not controlled by the total electron density. I use a…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
We apply in a schematic model a theory beyond mean-field, namely Stochastic Time-Dependent Hartree-Fock (STDHF), which includes dynamical electron-electron collisions on top of an incoherent ensemble of mean-field states by occasional…
This study introduces a physics-informed machine learning framework to accelerate the computation of the microkinetic model of Fischer-Tropsch synthesis. A neural network, trained within the NVIDIA Modulus framework, approximates the…
A version of extended magnetohydrodynamics (MHD) that incorporates electron inertia is obtained by constructing an action principle. Unlike MHD which freezes in magnetic flux, the present theory freezes in an alternative flux related to the…
An accurate modelling of bio-electrochemical processes that govern Microbial Fuel Cells (MFCs) and mapping their behaviour according to several parameters will enhance the development of MFC technology and enable their successful…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
A generalized fluid-particle hybrid model for collisionless plasmas under the assumption of quasi-neutrality is presented. The system consists of fluid ions and electrons as well as arbitrary numbers of species whose dynamics is governed by…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
The electron inertia term and the off-diagonal electron pressure terms are well-known for the frozen-in condition breakdown in collisionless magnetic reconnection, which are naturally kinetic and difficult to be employed in…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…
Radiation-reaction in the interaction of ultra-relativistic electrons with a strong external electromagnetic field is investigated using a kinetic approach in the weakly quantum regime ($\chi \lesssim 1$, with $\chi$ the electron quantum…