Related papers: Convergence method for calculating solutions to th…
In this paper we study a system of advection-diffusion equations in a bulk domain coupled to an advection-diffusion equation on an embedded surface. Such systems of coupled partial differential equations arise in, for example, the modeling…
We examine computational techniques and methodologies currently in use to explore electronic excitation energy transfer in the context of light-harvesting complexes in photosynthetic antenna systems, and comment on some new insights into…
We describe a method for numerically incorporating electron--electron scattering in quantum wells for small deviations of the distribution function from equilibrium, within the framework of the Boltzmann equation. For a given temperature…
We develop a boundary integral equation-based numerical method to solve for the electrostatic potential in two dimensions, inside a medium with piecewise constant conductivity, where the boundary condition is given by the complete electrode…
In the following work, we described the problems of porosity analysis of cement materials using backscattered electron images. We noticed that despite its great utility, the overflow porosity segmentation method allows for the introduction…
For the first time, we develop in this paper the globally convergent convexification numerical method for a Coefficient Inverse Problem for the 3D Helmholtz equation for the case when the backscattering data are generated by a point source…
We show that by integrating out the electric field and incorporating proper boundary conditions, a semiclassical Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General…
In this work, we present a mathematical model to describe the adsorption-diffusion process on fractal porous materials. This model is based on the fractal continuum approach and considers the scale-invariant properties of the surface and…
The electron transfer kinetics of mixed-valence systems is studied via solving the eigen-structure of the two-state non-adiabatic diffusion operator for a wide range of electronic coupling constants and energy bias constants. The calculated…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
We report a numerical calculation of the two-photon absorption coefficient of electrons in a binding potential using the real-time real-space higher-order difference method. By introducing random vector averaging for the intermediate state,…
We investigate the spectral and transport properties of parallel double-quantum-dot (DQD) system with interdot tunneling coupling in both the equilibrium and nonequilibrium cases. The special geometry of DQD system is considered, in which…
We propose a dynamic mechanism for the reversible regulation of photosynthesis in varying light environments. We employ a three-level quantum model to take into account the correlations between charge donors and charge acceptors immediately…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…
The so-called Born-Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz., it allows to effectively separate fast and slow degrees of freedom and thus treating electrons and nuclei at different mathematical…
The local-equilibrium approach to transport processes is related to the approach based on time-dependent correlation functions and their associated spectral functions characterizing the equilibrium fluctuations of particle, momentum and…
We introduce discontinuous spectral-element methods of arbitrary order that are well balanced, conservative of mass, and conservative or dissipative of total energy (i.e., a mathematical entropy function) for a covariant flux formulation of…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
A set of equations is derived from the Boltzmann kinetic equation describing charge transport in semiconductors. The unknowns of these equations depend on the space-time coordinates and the electron energy. The non-parabolic and parabolic…