The adsorption of a Lennard-Jones fluid in an ideal slit pore is studied using weighted density functional theory. The intrinsic Helmholtz free-energy functional is separated into repulsive and attractive contributions. Rosenfeld's accurate fundamental measure functional is employed for the repulsive functional while another weighted density functional method is employed for the attractive func...

We describe a computational method based on density functional theory in which the total electronic density is expressed as a sum over “atomic” densities or densities localized at atomic sites. The atomic densities are determined self-consistently from a variational treatment of the total energy, which includes terms to account for kinetic energy due to the overlapping densities from separate a...

A new mixed  halo chromate  nanoparticle compound was synthesised and characterized. Triphenylphosphonium trifluoroiodochromate (III)[P(C6H5)3H]+[CrF3I]- nanoparticle was synthesized by using triphenylphosphonium  iodide reaction with CrF3, in the presence of  3-mercaptopropionic acid. This method is a simple and direc...

The ensemble density functional theory is valuable for simulations of metallic systems due to the absence of a gap in the spectrum of the Hamiltonian matrices. Although the widely used self-consistent field iteration method can be extended to solve the minimization of the total energy functional with respect to orthogonality constraints, there is no theoretical guarantee on the convergence of t...

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...

That particles are of less than 100nm in diameter called nano particles (NPS) and there are in the world naturally like volcanic activity. In the present investigation a new mixed halomercurate nano particle compound was synthesised and characterized. Triphenylphosphonium trichloromercorate (II) [P(C6H5)3H]+[HgCl3]- nanoparticle was synthesi -zed by using triphenylphosphonium chloride reaction ...

The effective fragment potential (EFP) method, is a discrete method for the treatment of solvent effects, originally formulated using Hartree–Fock (HF) theory. Here, a density functional theory(DFT) based implementation of the EFP method is presented for water as a solvent. In developing the DFT based EFP method for water, all molecular properties (multipole moments, polarizabilitytensors, scre...

Density functional theory in Firefly is implemented for restricted, unrestricted, and restricted-open wavefunctions. For each wavefunction, energies and analytical gradients are available. Analytical Hessians are currently not available. Instead, Hessians can be calculated in a semi-numerical fashion. Double hybrid functionals are an exception – for these functionals, only energies are currentl...

We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional methods of B3LYP, PBE0, and OPBE. We find that the OPBE exchange-correlation functional performs remarkably well when either the optimized geometries or the experimental geometries are used. The popular B3LYP and PBE0 funct...