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Materie / parole chiave: Science: Mathematics

Materie / parole chiave: numerical analysis, approximation theory, applied mathematics, optimization, differential equations, mathematics; Science: Mathematics

Materie / parole chiave: Adiabatic process; Density functional theory; Hybrid functional; Excitation; Time-dependent density functional theory; Work (physics); Orbital-free density functional theory; Local-density approximation; Adiabatic theore...

Within the approximation of effective mass and rectangular potential barriers for the electron and using theobtained solutions of complete Schrodinger equation, the theory of dynamic conductivity for three-barrierresonan...

We develop the theory of dynamical superradiance – the collective exchange of energy between an ensemble of initially excited emitters and a single-mode cavity – for organic materials where electronic states are coup...

Abstract It is often claimed that the theory of function levels proposed by Frege in Grundgesetze der Arithmetik anticipates the hierarchy of types that underlies Church’s simple theory of types. This claim roughly sta...

This study investigates the blood-based peristaltic flow of magnetite nanoparticles influenced by temperature-dependent electrical conductivity and the Hall current. The analysis of thermal transmission takes into accoun...

Graphene oxide (GO) ultrathin flat lenses have provided a new and viable solution to achieve high resolution, high efficiency, ultra-light weight, integratable and flexible optical systems. Current GO lenses are designed...

Effective-medium approaches, such as the coherent potential approximation, are commonly used to describe the rigidity transition of disordered elastic networks. While successful in capturing the universal critical behavi...

Zinc blend (zb) and wurtizite (wz) structure of cadmium selenide (CdSe) is determined using density-functional theory within local density approximation (LDA), generalized gradient approximation (GGA), Hubbard-correction...

Discretization of continuous models can do more than approximate their dynamics; it can fundamentally transform their dynamical behavior, such as the complex dynamical behavior that translates the system to a chaotic sta...

The present work describes an elasto-plastic constitutive formulation aimed at simulating the failure behavior of Fiber Reinforced Cementitious Composites (FRCCs). This proposal, based on the Microplane Theory and Smeare...

Abstract A first-principles study of the structural, electronic, magnetic, mechanical, and optical properties of the double perovskite Ca₂GaAsO₆ is presented using density functional theory with the Perdew-Burke-Ernz...

Quantum chemical simulation of the adsorption of N acetylneuraminic acid (NANA) on the surface of silica with the participation of the fructose molecule by the method of density functional theory B3LYP, 6-31G (d, p) was ...

This paper develops a systematic method for calculating approximate prices for a wide range of securities implying the tools of spectral analysis, singular and regular perturbation theory. Price options depend on stochas...

The surface-response formalism (SRF), where quantum surface-response corrections are incorporated into the classical electromagnetic theory via the Feibelman parameters, serves to address quantum effects in the optical r...

Since the initial discovery of Dyakonov surface waves at a flat infinite interface of two dielectrics, at least one of which is positively anisotropic, extensive research has been conducted towards their theoretical and ...

Plasmonic nanoparticles provide an ideal environment for the enhancement of fluorescent emission. On the one hand, they locally amplify the electromagnetic fields, increasing the emitter excitation rate, and on the other...

The sticking of H atoms onto dust grains and large hydrocarbon molecules has received considerable attention because it is thought to govern the formation of H2 and other H-containing molecules in the interstellar medium...

The solid-state Cd0.75X0.25Te (X= Cu, Ag, and Au) solutions crystallize in the cubic structure and are studied in the framework of density functional theory. The theoretical first-principle calculations of the electronic...

Abstract Irregular terrains covered with forest vegetation represent a challenging scenario for radio planning. A case of particular interest is the one where a forest-covered high hill or mountain is interposed to the l...

The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by P...

We report on the structural characterization of the mullite-type PbAl1-xMnxBO4 series using neutron, synchrotron and in-house X-ray powder diffraction, Raman spectroscopy and density functional theory (DFT) calculations....

A comprehensive study of the structural, cohesive and electronic properties of several stable, metastable and non-stable intermetallic phases (IPs) of the Ni–In and Ni–Sn systems have been performed by ab initio dens...