Constrained density functional theory calculation with iterative optimization

Constrained density functional theory.

Constrained Density-Functional Theory—Configuration Interaction

In this thesis, I implemented a method for performing electronic structure calculations, “Constrained Density Functional Theory–Configuration Interaction” (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of electronic correlation which are not readily available in Density-Functional Theory but are a k...

Density functional theory calculation of edge stresses in monolayer MoS2

Nonadiabatic potential-energy surfaces by constrained density-functional theory

Nonadiabatic effects play an important role in many chemical processes. In order to study the underlying nonadiabatic potential-energy surfaces PESs , we present a locally constrained density-functional theory approach, which enables us to confine electrons to subspaces of the Hilbert space, e.g., to selected atoms or groups of atoms. This allows one to calculate nonadiabatic PESs for defined c...

Calculation of phononic and thermal properties of the CaB2 using the perturbation density functional theory (Research Article)

In this paper, the phononic structure and Enthalpy of CaB2 compound in simple hexagonal and orthorhombic phase have been investigated. The calculations were performed using the pseudo-potential method in the framework of the density functional theory and using the Quantum-Espresso code. Using the group theory and the characteristic table of the composition point group, the phonon modes were ide...