Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations on the same footing (algorithms, thermostats, convergence parameters, etc.) as for Kohn–Sham (KS) DFT. All the non-interacting free-energy functionals implem...

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...

despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties. especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure. hence, this article describes a dens...

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...

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...

We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed simulate spin-wave spectra in solid-state materials. The code is based on noncollinear spin-polarized framework and self-consistent inclusion spin-orbit coupling that allow model complex magnetic excitations. spin susceptibility matrix computed using Lan...

in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...

inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest un...