Constrained density functional theory calculation with iterative optimization

Abstract

An iterative optimization approach that simultaneously minimizes the energy and optimizes the Lagrange multipliers enforcing desired constraints is presented. The method is tested on previously established benchmark systems and it is proved to be efficient and accurate. The approach can also be efficiently used when the constraint is not a scalar quantity but a spatially varying function like the charge density distribution.

Electron–Hole Excitation Induced Softening in Boron Carbide-Based Superhard Materials

“…To describe the e-h excitation in superhard materials, we applied the CDFT scheme ,,− in which the occupation of the electronic state is fixed to the particular configuration. The occupation matrix of the excited hole or electron was acquired by removing an electron from or adding an electron to the neutral system, respectively.…”

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“…The atomic potentials are local pseudopotentials for the valence electrons. The carbon pseudopotential is generated for graphene using the approach of ref . The Al pseudopotential is taken from ref .…”