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by transforming the full scattering terms into relaxation time approximation forms in the coupled electron and phonon Boltzmann transport equations. Consequently, the non-equilibrium effects are included ...
on both ends. Accurate correlation energies are obtained using Full Configuration Interaction (FCI) and Full Configuration Interaction Quantum Monte Carlo (FCIQMC) calculations and the results are compared ...
electron –phonon coupling and allowing for full lattice relaxation, the system is optimized by a set of self‐consistent iterative equations. The formation energies of polarons with different spin arrangements ...
the finestructure levels of 2s22p5 2P, this represents thefirst close- coupling calculation for this ion. Here we describethis calculation and present radiative ratesand effective collision strengths for a selected ...
We present the results of an 83-term, 180-levelintermediate- coupling frame-transformation (ICFT) R-matrixclose- coupling calculation of the electron -impact excitation ofboron-like Ne5+. All levels ...
Abstract:In this work, the effect of electron -phonon (e-ph) coupling on both electron and phonon transport of metals is investigated via first principles calculations . A Monte-Carlo (MC) approach ...
from 70 to 260 cm2V−1s−1 at room temperature. Here, we calculate the mobility as limited by electron –phonon and ionized impurity scattering by coupling the Boltzmann transport equation ...
We present first‐principles structural and electronic structure calculations of the silver halides AgF, AgCl, AgBr and AgI in their rocksalt NaCl‐structure. The full ‐potential linearized augmented ...
is not reliable even at the qualitative level to describe the effects studies in this work. However, the π‐ electron coupled cluster theory has been proven capable of providing a reliable electronic structure (among ...
by A. V. Luzanov π- ELECTRON LONG-RANGE SPIN-SPIN COUPLING IN THE FULL CONFIGURATION INTERACTION METHOD A. V. Luzanov UDC 539.19 A technique for calculating spin perturbation effects in the framework ...
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