Order-N tight-binding methods for electronic-structure and molecular dynamics

This publication has 119 references indexed in Scilit:

• Theoretical Investigation of the Cyclic Peptide System Cyclo[(d-Ala-Glu-d-Ala-Gln)_m=1-4]
  The Journal of Physical Chemistry B, 1997
• A hybrid Gaussian and plane wave density functional scheme
  Molecular Physics, 1997
• Fast evaluation of the Coulomb energy for electron densities
  The Journal of Chemical Physics, 1997
• Linear-scaling DFT-pseudopotential calculations on parallel computers
  Computer Physics Communications, 1997
• O(N) tight-binding molecular dynamics on massively parallel computers: an orbital decomposition approach
  Computer Physics Communications, 1996
• Order-N tight-binding molecular dynamics on parallel computers
  Computer Physics Communications, 1995
• Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals
  Physical Review B, 1995
• Large scale electronic structure calculations using the Lanczos method
  Computational Materials Science, 1994
• Direct calculation of electron density in density-functional theory: Implementation for benzene and a tetrapeptide
  Physical Review A, 1991
• Decomposition of the density of states via the recursion method
  Journal of Physics: Condensed Matter, 1990