We report the implementation of a fully relativistic time dependent density functional theory (TDDFT) method for carrying out x-ray absorption spectroscopy calculations for extended systems. This is the first time that a TDDFT simulation of x-ray absorption in extended systems has featured a full potential ground state calculation. We prove that this unusual feature of the TDDFT implementation ...

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant Hohenberg-Kohn density theory. DPFT resolves usual trouble with gradient-expanded kinetic energy by facilitating systematic semiclassical approximations in terms an effective potential that incorporates all interactions. With aid two approximation schemes we demonstrate is not only sca...

adsorption of no2 molecule on pristine and n-doped tio2 anatase nanoparticles have been studied using the density functional theory (dft) technique. the structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. the results show that, the adsor...

the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

N. T. Maitra,1,* T. N. Todorov,2 C. Woodward,3 and K. Burke4 1Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065, USA 2School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, United Kingdom 3Department of Mathematics, Hill Center, Rutgers, the State University of New Je...

we have investigated structure and electronic properties of au and si liner chains using the firstprinciplesplane wave pseudopotential method. the transport properties and conductance of these twoliner chains are studied using landauer approaches based on density functional theory (dft). weobtain density of states and band gap using kohn-sham and wannier functions as well as quantumconductivity...