A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for As and As onto Fe-(oxyhydr)oxide cluster models. Calculated interatomic ...

The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...

Spin-currents and non-Abelian gauge potentials in electronic systems can be treated by spin-current densityfunctional theory, whose main input is the exchange-correlation xc energy expressed as a functional of spin-currents. Constructing a functional of spin-currents that is invariant under U 1 SU 2 transformations is a long-standing challenge. We solve the problem by expressing the energy as a...

For a given electron density n(r), the correlation energy Ec is unique while the correlation energy density n(r)ǫc(r) is not. Exact correlation energy densities for atoms or molecules have been calculated by Baerends et al [1, 2] and by Huang and Umrigar [3] from two wavefunctions: one for the system at full coupling strength and one for its non-interacting counterpart of the same electron dens...

The field-emission current from realistic metal surfaces is evaluated within the density-functional theory using the Landauer-Büttiker approach. The electronic density in the surface region and the potential barrier induced by the finite electric field are calculated self-consistently using a Green’s-function embedding scheme and the full-potential linearized-augmented plane-wave method. Applic...

In this paper, we investigated the athermal pressure behavior of the structural and elastic properties of scheelite BaWO4 phase up to 7 GPa using the ab initio pseudo-potential method. The calculated lattice parameters pressure relation have been compared with the experimental values and found to be in good agreement with these results. Moreover, we present for the first time the investigation ...

ground state geometries have been computed using density functional theory (dft) at b3lyp/6-31g(d,p) level of theory. the excitation energies and spectroscopic parameters have been computed using long range corrected (lc) hybrid functional by time dependent density functional theory (tddft) with lc-blyp level of theory. the polarizable continuum model (pcm) has been used for evaluating bulk sol...

A current-density functional theory for the calculation of nuclear magnetic resonance chemical shifts is presented. If the Kohn–Sham orbitals are expanded in a finite basis set, one of the main problems is the strong dependency of the results with respect to a shift of the gauge origin of the vector potential which describes the external magnetic field. Two computational schemes implementing bo...