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Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems

Lookup NU author(s): Dr Mark Rayson, Professor Patrick Briddon


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A method for the solution of the self-consistent Kohn-Sham equations using Gaussian-type orbitals is presented. Accurate relative energies and forces are demonstrated to be achievable at a fraction of the computational expense for large systems. With this approach calculations involving around 1000 atoms can easily be performed with a serial desktop computer and similar to 10 000 atom systems are within reach of relatively modest parallel computational resources. The method is applicable to arbitrary systems including metals. The approach generates a minimal basis on the fly while retaining the accuracy of the large underpinning basis set. Convergence of energies and forces are given for clusters as well as cubic cells of silicon and aluminum, for which the formation energies of defects are calculated in systems up to 8000 and 4000 atoms, respectively. For these systems the method exhibits linear scaling with the number of atoms in the presently important size range of similar to 500-3000 atoms.

Publication metadata

Author(s): Rayson MJ, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2009

Volume: 80

Issue: 20

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.80.205104

Notes: Article no. 205104 11 pages


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