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The growth-diection quantization of confined electron gas in a GaAs/AlGaAs based quantum well structure is obtained in the Kohn-Sham iterative computational scheme. The longitudinal conductance at low temperatures, in the presence of…
Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surface computed on the fly from electronic-structure theory.…
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their effective applicability in autonomous high-throughput…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
Effective field theories (EFTs) organize the description of complex systems into an infinite sequence of decreasing importance. Predictions are made with a finite number of terms, which induces a truncation error that is often left…
Microtubules host dense ultraviolet-absorbing aromatic networks, suggesting an opportunity to engineer their optical response for biotechnology. Here we assess the feasibility of tuning microtubule fluorescence by combining an excitonic…
An approximate formula has been derived for gain fluctuations in cascaded gaseous detectors such as GEM-s, based on the assumption that the charge collection, avalanche formation and extraction steps are independent cascaded processes. In…
Phosphorescent metal complexes have been under intense investigations as emissive dopants for energy efficient organic light emitting diodes (OLEDs). Among them, cyclometalated Pt(II) complexes are widespread triplet emitters with…
GaN nanowire ensembles with axial InGaN multi-quantum wells (MQWs) were grown by molecular beam epitaxy. In a series of samples, we varied the In content in the MQWs from almost zero to about 20%. Within the nanowire ensemble, the MQWs…
This work aims to model the hypersurface of the effective elastic modulus, \( E_{z, \text{eff}} \), and thickness, \( th_{\text{eff}} \), in corrugated boards. A Latin Hypercube Sampling (LHS) is followed by Gaussian Process Regression…
The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged…
We develop an automated variational inference method for Bayesian structured prediction problems with Gaussian process (GP) priors and linear-chain likelihoods. Our approach does not need to know the details of the structured likelihood…
For the calorimetric determination of the primary energy of extensive air showers, measured by fluorescence telescopes, a precise knowledge of the conversion factor (fluorescence yield) between the deposited energy in the atmosphere and the…
The frozen Gaussian approximation, proposed in [Lu and Yang, [15]], is an efficient computational tool for high frequency wave propagation. We continue in this paper the development of frozen Gaussian approximation. The frozen Gaussian…
Upconversion of infrared photons is a promising possibility to enhance solar cell efficiency by producing electricity from otherwise unused sub-band-gap photons. We present a rate equation model, and the relevant processes, in order to…
It is known that the frame error rate of turbo codes on quasi-static fading channels can be accurately approximated using the convergence threshold of the corresponding iterative decoder. This paper considers quasi-static fading channels…
The Gaussian wavefunctional approach is developed in thermofield dynamics. We manufacture thermal vacuum wavefunctional, its creation as well as annihilation operators,and accordingly thermo-particle excited states. For a (D+1)-dimensional…
The attenuation of high-energy gamma-ray spectrum due to the electron-positron pair production against the extragalactic background light (EBL) provides an indirect method to measure the EBL of the universe. We use the measurements of the…