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

Published: 1 January 1994| Version 1 | DOI: 10.17632/r76ws8g8gs.1
Roland Stumpf, Matthias Scheffler


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$ worksta... Title of program: fhi93cp Catalogue Id: ACTF_v1_0 Nature of problem In poly-atomic systems, such as molecules [1,2], crystals and defects in crystals [3,4], and surfaces [5,6,7,8,9], it is highly desirable to evaluate the electronic structure and to determine the stable as well as metastable atomic geometry from first principles and without introducing sever approximations. For a correct treatment of the chemical binding it is most important to take the quantum-mechanical kinetic-energy operator as well as the self-consistent electronic charge density into accou ... Versions of this program held in the CPC repository in Mendeley Data ACTF_v1_0; fhi93cp; 10.1016/0010-4655(94)90187-2 ACTF_v2_0; fhi96md; 10.1016/S0010-4655(97)00117-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics