Car-Parrinello treatment for an approximate density-functional theory method

Mathias Rapacioli, Robert Barthel, Thomas Heine, Gotthard Seifert

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


The authors formulate a Car-Parrinello treatment for the density-functional-based tight-binding method with and without self-consistent charge corrections. This method avoids the numerical solution of the secular equations, the principal drawback for large systems if the linear combination of atomic orbital ansatz is used. The formalism is applicable to finite systems and for supercells using periodic boundary conditions within the Γ-point approximation. They show that the methodology allows the application of modern computational techniques such as sparse matrix storage and massive parallelization in a straightforward way. All present bottlenecks concerning computer time and consumption of memory and memory bandwidth can be removed. They illustrate the performance of the method by direct comparison with Born-Oppenheimer molecular dynamics calculations. Water molecules, benzene, the C60 fullerene, and liquid water have been selected as benchmark systems.

Original languageEnglish
Article number124103
JournalJournal of Chemical Physics
Issue number12
Publication statusPublished - 2007

Bibliographical note

Funding Information:
The authors greatly thank the financial support from the Alexander von Humboldt Foundation.

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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