<i>Ab-Initio</i> Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)

Theory of thermostatted inhomogeneous granular fluids: a self-consistent density functional description.

The authors present a study of the nonequilibrium statistical properties of a one dimensional hard-rod fluid dissipating energy via inelastic collisions and subject to the action of a Gaussian heat bath, simulating an external driving mechanism. They show that the description of the fluid based on the one-particle phase-space reduced distribution function, in principle necessary because of the ...

Functional designed to include surface effects in self-consistent density functional theory

Robust acceleration of self consistent field calculations for density functional theory.

We show that the type 2 Broyden secant method is a robust general purpose mixer for self consistent field problems in density functional theory. The Broyden method gives reliable convergence for a large class of problems and parameter choices. We directly mix the approximation of the electronic density to provide a basis independent mixing scheme. In particular, we show that a single set of par...

Self-consistent atomic deformation method for application of density functional theory

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...

Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach.

Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to describe energetics, multiplet structures, reaction barriers, and geometries around the active sites. We suggest here an alternative approach, d...