نتایج جستجو برای: quantum espresso
تعداد نتایج: 296639 فیلتر نتایج به سال:
Abstract WASP-47 hosts a remarkable planetary system containing hot Jupiter (WASP-47 b; P = 4.159 days) with an inner super-Earth e; 0.7896 days), close-orbiting outer Neptune d; 9.031 and long-period giant planet c; 588.4 days). We use the new Transiting Exoplanet Survey Satellite (TESS) photometry to refine orbital ephemerides of transiting planets in system, particularly b, for which we find...
This paper presents the application of the recently introduced implicit sets of products manipulations based on binary decision diagrams to the generation of irredundant prime covers of Boolean functions and of multiple output Boolean functions. The results obtained with this procedure are compared with the ones obtained with ESPRESSO and with the procedure presented in [11].
Density functional theory (DFT) calculations are performed to find the structural parameters of orthorhombic polyethylene crystal. Computations are carried using Plain wave self-consistent field method implemented in the PWscf software and various pseudo-potentials are used. The calculated values of geometrical parameters are in good agreement with reported values, but the cohesive energy show ...
In the past 20 years, considerable efforts have been devoted to the construction of engineering equations that can predict the critical current density Jc of practical Nb3Sn superconducting wires for high-energy physics and medical applications. Early studies concentrated on the Jc-dependence on temperature, T, and magnetic field, H. The need to adopt Nb3Sn wires for higher-field applications h...
First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO Siesta, are done on large supercells which describe different placements of identical adsorbed alkali metal atoms (of either Na, or K species) the monolayer boron carbide BC3. The energy single-atom adsorption over center C6 ring, C4B2 hexagon a atom have been preliminarily estimated, e...
Effect of Hubbard <i>U</i> on calculations of magnetic properties of α″–Fe<sub>16</sub>N<sub>2</sub>
The ordered iron nitride phase α″–Fe16N2 has been a potential candidate for rare-earth free magnets with giant saturation magnetization, but first-principles electronic-structure calculations have struggled to reproduce recent observations of high magnetic moment, while magnetocrystalline anisotropy (MCA) vary significantly. Within the framework density-functional theory (DFT), common extension...
Abstract Bismuth ferrite has been under intense research for many years as it can exhibit first- and second-order transitions where all the phases have distinct properties encapsulating various exciting phenomena. This work reports a computational study of bismuth its varied using density functional theory with implementation Hubbard correction increased accuracy. The proposed method is validat...
Abstract The electronic and structural characteristics of FePSe 3 doped with Mg Ca were investigated using density functional theory (DFT) computations as implemented in the Quantum Espresso simulation package. conductivities several alloys assessed terms states (DOS) band structure. At Fermi level, such as, Fe 1 P 2 Se 6 , 5 suggest that they are non-metallic. While metallic. have robust diffu...
The structural, electronic, optic, elastic and dynamic features of LiAgSe half-Heusler structure are studied by using first principle calculations. compound is examined with the Generalized Gradient Approximation Density Functional Theory. Quantum Espresso simulation program preferred to investigate its electronic features. ABINIT optic properties. band graph crystal formed as a result calculat...
In this paper we present Boolean techniques for reducing the power consumption in two-level combinational circuits. The two-level logic optimizer performs the logic minimization for low power targeting static PLA, general logic gates and dynamic PLA implementations. We modify Espresso algorithm by adding our heuristics that bias the logic minimization toward lowering the power dissipation. In o...
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