The FHI98MD Program: References

Method:

General overview about total-energy pseudopotential techniques

• M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopulous:
  "Iterative minimization techniques for ab initio total-energy calculations",
  Reviews of Modern Physics 64 1045 (1992).

Description of the program

• M. Bockstedte, A. Kley, J. Neugebauer and M. Scheffler:
  "Density-functional theory calculations for polyatomic systems:Electronic structure, static and elastic properties and ab initio molecular dynamics",
  Comp. Phys. Commun. 107, 187 (1997).
  [abs,src,ps], European mirror: [abs,src,ps]

External electric field and dipole correction

• J. Neugebauer and M. Scheffler:
  "Theory of adsorption and desorption in high electric fields",
  Surf. Science 287/288, 572--576 (1993).
• J. Neugebauer and M. Scheffler:
  "Adsorbate-substrate and adsorbate-adsorbate interaction of Na and K adlayers on Al(111)",
  Phys. Rev B 46, 16067 (1992).

Exchange correlation functionals

• N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler:
  "Applications of generalized gradient approximations: The diamond-beta-tin phase transition in Si and Ge",
  Phys. Rev. B 52, 2550 (1995).
• M. Fuchs, M. Bockstedte, E. Pehlke, and M. Scheffler,
  "Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation.",
  Phys. Rev. B 57, 2134-2145 (1998).

Tight-binding initialization

• J. Neugebauer and C. G. Van de Walle:
  "Tight-binding initialization for generating high-quality initial wave functions: application to defects and impurities in GaN",
  Proc. Mater. Res. Soc. Symp. 408, 43 (1996).

A few applications:

• R. Stumpf and M. Scheffler:
  "Theory of self-diffusion at and growth of Al (111)",
  Phys. Rev. Lett. 72, 254 (1994).
• J. Neugebauer and C. G. Van de Walle:
  "Hydrogen in GaN: Novel Aspects of a Common Impurity",
  Phys. Rev. Lett., 75, 4452 (1995).
• A. Groß, M. Bockstedte and M. Scheffler,
  "Ab initio molecular dynamics study of the desorption of D₂ from Si(100)",
  Phys. Rev. Lett. 79, 701 (1997)
• B. Hammer and M. Scheffler:
  "Local chemical reactivity of a metal alloy surface",
  Phys. Rev. Lett. 74 , 3487 (1995).
• C. Stampfl and M. Scheffler:
  "Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O₂ --> CO₂",
  Phys. Rev. Lett. 78 , 1500 (1997)