DNA Base Properties from First Principles Plane-Wave Calculations

Martin Preuß (), Kaori Seino and Wolf G. Schmidt
Additional contact information
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

A chapter in High Performance Computing in Science and Engineering, Munich 2004, 2005, pp 349-361 from Springer

Abstract: 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 (search for similar items in EconPapers)
Date: 2005
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26657-0_32

Ordering information: This item can be ordered from
http://www.springer.com/9783540266570

DOI: 10.1007/3-540-26657-7_32

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().