Efficient first-principles calculations of the electronic structure of periodic systems

M. M.G. Alemany, Manish Jain, Murilo L. Tiago, Yunkai Zhou, Yousef Saad, James R. Chelikowsky

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg-Kohn-Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional plane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method's inherent parallelism, in conjunction with a newly designed approach for solving the Kohn-Sham equations, enables the accurate study of the ionic and electronic properties of periodic systems containing thousands of atoms from first principles.

Original languageEnglish (US)
Pages (from-to)339-347
Number of pages9
JournalComputer Physics Communications
Volume177
Issue number4
DOIs
StatePublished - Aug 15 2007

Bibliographical note

Funding Information:
We would like to thank J.L. Martins and E.L. de la Grandmaison for helpful discussions. This work was funded by the National Science Foundation under grants ITR-0551195, ITR-0428774, and DMR-0551195, by the U.S. Department of Energy under grants DE-FG02-06ER46286 and DE-FG02-06ER15760, and by the Spanish Ministry of Education and Science (Program “Ramón y Cajal”). Computational support was provided by the National Energy Research Scientific Computing Center (NERSC), by the Minnesota Supercomputer Institute (MSI), by the Barcelona Supercomputer Center (BSC), and by the Galician Supercomputer Center (CESGA).

Keywords

  • Density-functional theory
  • Electronic structure
  • Iterative diagonalization
  • Pseudopotentials
  • Real-space method

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