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DNA Base Properties from First Principles Plane-Wave Calculations

  • Martin Preuß
  • Kaori Seino
  • Wolf G. Schmidt
Conference paper

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.

Keywords

Hybrid Monte Carlo Small Quark Masse Fermion Matrix Large Quark Masse Hybrid Parallelization 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2005

Authors and Affiliations

  • Martin Preuß
    • 1
  • Kaori Seino
    • 1
  • Wolf G. Schmidt
    • 1
  1. 1.Computational Materials Science GroupFriedrich-Schiller-UniversitätJenaGermany

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