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DNA Base Properties from First Principles Plane-Wave Calculations

In: High Performance Computing in Science and Engineering, Munich 2004

Author

Listed:
  • Martin Preuß

    (Friedrich-Schiller-Universität, Computational Materials Science Group)

  • Kaori Seino

    (Friedrich-Schiller-Universität, Computational Materials Science Group)

  • Wolf G. Schmidt

    (Friedrich-Schiller-Universität, Computational Materials Science Group)

Abstract

We present equilibrium geometries, dipole moments, ionization energies and electron affinities of the DNA base molecules adenine, thymine, guanine, and cytosine calculated from first principles. The comparison of our results with experimental data and results obtained by using quantum chemistry methods shows that gradient-corrected density-functional theory (DFT-GGA) calculations using ultra-soft pseudopotentials and a plane-wave basis are a numerically efficient and accurate alternative to methods employing localized orbitals for the expansion of the electron wave functions.

Suggested Citation

  • Martin Preuß & Kaori Seino & Wolf G. Schmidt, 2005. "DNA Base Properties from First Principles Plane-Wave Calculations," Springer Books, in: Siegfried Wagner & Werner Hanke & Arndt Bode & Franz Durst (ed.), High Performance Computing in Science and Engineering, Munich 2004, pages 349-361, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-26657-0_32
    DOI: 10.1007/3-540-26657-7_32
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