OVERVIEW: Density functional theory (DFT) is the most widely used ab initio method in material simulations. It accounts for 75% of the NERSC allocation time in the material science category. The DFT can be used to calculate the electronic structure, the charge density, the total energy and the atomic forces of a material system. With the advance of the HPC power and new algorithms, DFT can now ...

Structural properties, energies behavior and NBO analysis was performed for1-5 prototrophic shift endinelboran where substitutions like H, CH3 and CF3 that were placed on Benzene were investigated by usingDFT-B3LYP/6-311+G** level of theory. The Results show that, -BH2 shift doesn’t take place and a kind of[1,3] shift for borotrophic occured. In prototrophic shift, however, [1,5] transition eas...

Epoxy and dicyclopentadien (DCPD) are two common healing agents, which are introduced into epoxy matrix through encapsulation in order to prepare self-healing composites. In a comparative study, the compatibility of healing agents and epoxy matrix is investigated through experimental tests and DFT calculations. The interaction energy is considered to be the determinative parameter in DFT calcul...

In thisresearch, the formed reaction derivative of matter [b-5,1] Tetrazolo [4,2,1] Teriazine (TTA) with boron nitride cage Nano-structure was studied in different temperature conditions by DFT method. For this purpose, first, the materials on both sides of the reaction were the geometric optimization, then, calculation related to the thermodynamic parameters were done on all them. Then, the va...

We reveal the electronic structure in YbCd 2 Sb , a thermoelectric material, by angle-resolved photoemission spectroscopy (ARPES) and time-resolved ARPES (trARPES). Specifically, three bulk bands at vicinity of Fermi level are evidenced near Brillouin zone center, consistent with density functional theory (DFT) calculation. It is interesting that spin-unpolarized respond unexpectedly to right- ...