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We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
We introduce a mathematically rigorous analysis of a generalized spin-boson system for the treatment of a donor-acceptor (reactant-product) quantum system coupled to a thermal quantum noise. The donor/acceptor probability dynamics describes…
Several Lagrangian methodologies have been proposed in recent years to simulate advection-dispersion of solutes in fluids as a mass exchange between numerical particles carrying the fluid. In this paper, we unify these methodologies,…
We present a new Monte Carlo method for obtaining solutions of the Boltzmann equation for describing phonon transport in micro and nanoscale devices. The proposed method can resolve arbitrarily small signals (e.g. temperature differences)…
We have developed an algorithm for transferring radiation in three-dimensional space. The algorithm computes radiation source and sink terms using the Fast Fourier Transform (FFT) method, based on a formulation in which the integral of any…
The real-space multiple-scattering (RSMS) approach is applied to model non-resonant inelastic scattering from deep core electron levels over a broad energy spectrum. This approach is applicable to aperiodic or periodic systems alike and…
Understanding electron transfer in organic molecules is of great interest in quantum materials for light harvesting, energy conversion, and integration of molecules into solar cells. This, however, poses the challenge of designing specific…
Improved understanding of the dynamics of runaway electrons can be obtained by measurement and interpretation of their synchrotron radiation emission. Models for synchrotron radiation emitted by relativistic electrons are well established,…
Comparisons of experimental observation of heat and moisture transfer through porous building materials with numerical results have been presented in numerous studies reported in literature. However, some discrepancies have been observed,…
A popular numerical method to model the dynamics of a 'full spectrum' of cosmic rays (CRs), also applicable to radiation/neutrino hydrodynamics (RHD), is to discretize the spectrum at each location/cell as a piecewise power law in 'bins' of…
We investigate integral formulations and fast algorithms for the steady-state radiative transfer equation with isotropic and anisotropic scattering. When the scattering term is a smooth convolution on the unit sphere, a model reduction step…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
Understanding interphase mass transfer is essential for a variety of applications in porous media, ranging from groundwater remediation to geologic energy storage. While X-ray micro-Computed Tomography (microCT) provides critical in situ…
This article is devoted to the design of importance sampling method for the Monte Carlo simulation of a linear transport equation. This model is of great importance in the simulation of inertial confinement fusion experiments. Our method is…
We apply the version of the Efros method utilizing oscillator expansion of wave functions to the Coulomb scattering problem using our recent developments of the HORSE formalism. The approach yields accurate phase shifts and cross sections…
The conversion of an absorbed photon from the exciton energy into the reaction centre in the photosynthetic complex has a near unit efficiency. It is becoming clear that any classical model, where the exciton hopping is modeled by a…
The modern practice of Radio Astronomy is characterized by extremes of data volume and rates, principally because of the direct relationship between the signal to noise ratio that can be achieved and the need to Nyquist sample the RF…
Photonic quantum technology requires precise, time-resolved identification of photodetection events. In distributed quantum networks with spatially separated and drifting time references, achieving high precision is particularly…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
We present a general relativistic, ray-tracing radiative transfer code RAIKOU for multi-wavlength studies of spectra and images including the black hole shadows around Kerr black holes. Important radiative processes in hot plasmas around…