Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory

Abstract

This computer program solves self-consistently the Kohn-Sham equations for the valence electrons using the iterative method suggested by Car and Parrinello. The atomic geometry is determined simultaneously using a damped dynamics approach. The computer code can handle isolated atoms, clusters, crystals, surfaces, and defects. The materials can be semiconductors and metals. The code is especially optimized to treat systems with hundreds of atoms, yet the hardware needs are just a <15k$ workstation.