By studying the properties of matter during heavy-ion collisions, a better understanding of the Quark-Gluon plasma is possible. One of the main areas of this study is the calculation of the magnetic field, particularly how the values of conductivity affects this field and how the field strength changes with proper time. In matching the theoretical calculations with results obtained in lab, two diffe...

electrostatic potential as well as the local volume charge density are computed for a macromolecule by solving the poisson-boltzmann equation (pbe) using the finite element method (fem). as a verification, our numerical results for a one dimensional pbe, which corresponds to an infinite-length macromolecule, are compared with the existing analytical solution and good agreement is found. as a ma...

Starch is a carbohydrate consisting of a large number of glucose units joined by glycosidic bonds. An ab initio study based on density functional theory implemented in computational program SIESTA is the prime theme of present paper. In which LDA exchange co-relation environment is used to obtain density of states (DOS), projected/partial density of states (PDOS), charge density, electronic ban...

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

Most approximations to the exchange-correlation functional of Kohn-Sham density functional theory lead to delocalization errors that undermine the description of charge-transfer phenomena. We explore how various approximate functionals and charge-distribution schemes describe ground-state atomic-charge distributions in the lithium-benzene complex, a model system of relevance to carbon-based sup...

The maximum power density of SOFC with 8YSZ electrolyte as the function of thickness was calculated by integrating partial conductivities of charge carriers under various DC bias conditions at a fixed oxygen chemical potential gradient at both sides of the electrolyte. The partial conductivities were successfully taken using the Hebb-Wagner polarization method as a function of temperature and o...