نتایج جستجو برای: quantum espresso density functional theory

تعداد نتایج: 1864053  

2008
V. Frolov

We study quantum radiation generated by an accelerated motion of a small body with a refractive index n which differes slightly from 1. To simplify calculations we consider a model with a scalar massless field. We use the perturbation expansion in a small parameter n − 1 to obtain a correction to the vacuum Hadamard function for a uniformly accelerated motion of the body. We obtain the vacuum e...

Journal: :JST: Engineering and Technology for Sustainable Development 2023

The study explores the mechanical, optoelectrical and photocatalytic properties of GeS SnS structures by Density Function Theory (DFT) through Quantum Espresso software. results show that are semiconductor materials at equilibrium with band gaps 1.75 eV 1.4 eV, respectively. gap these two tends to increase under tensile strain decrease compressive strain. Especially, -10%, decreases dramaticall...

Journal: :Advances in Materials Science and Engineering 2022

Titanium (IV) oxide (TiO2) has gained much attention due to its application in technologies such as optoelectronics, electronics, sensors, photocatalysts, and sustainable energy generation. However, optical absorption falls the ultraviolet part of electromagnetic spectrum, resulting a low ratio solar light. In addition, rapid electron-hole recombination limits photocatalytic activity. To extend...

Journal: :international journal of bio-inorganic hybrid nanomaterials 0

density functional theory calculations were performed to investigate the interactions of nh3 molecules with tio2/mos2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. given the need to further comprehend the behavior of the nh3 molecules oriented between the tio2 nanoparticle and mos2 monolayer, we have geometrically optimized the complex systems ...

2009
Mihai V. Putz

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum...

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