Overview over the ASW method

The Augmented Spherical Wave method

• is based on
  • the Born-Oppenheimer approximation
  • Density Functional Theory (DFT)

• uses
  • the Local Density Approximation (LDA), ...
    
    • most parametrizations implemented
  • ... the Generalized Gradient Approximation (GGA), ...
    
    • Perdew-Wang 1986, Perdew-Wang 1991, Engel-Vosko 1993, Perdew-Burke-Ernzerhof 1996, Zhang-Yang 1998, Wu-Cohen 2005
  • ... and/or the (rotationally invariant) LDA+U method with different flavors of treating the double-counting terms
    
    • around mean field (AMF), fully localized limit (FLL), "DFT" as proposed by Pethukov et al. (2003)
  • the Atomic-Sphere Approximation (ASA) for the setup of the basis functions
  • the full potential for the secular matrix

• is an all-electron method
  • core electrons fully included
  • full coverage of the periodic table
  • applicable to metals, semiconductors and insulators

• is characterized by a minimal basis set
  • atomic-like (s, p, d) basis functions
  • high computational speed
  • simple interpretation of results

• is a linearized method
  • high computational speed

• allows for
  • non-relativistic and scalar-relativistic calculations
  • spin-restricted and spin-polarized calculations

• is fully self-consistent
  • additional speedup due to efficient convergence acceleration

• performs Brillouin-zone integrations using a Monkhorst-Pack mesh and the
  • simple sampling method
  • high-precision sampling method (Methfessel/Paxton)
  • linear tetrahedron method (including Blöchl's correction)

• is well suited for both closed-packed and open crystal structures
  • automated placement of additional interstitial basis functions
  • automated determination of augmentation radii

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Last revision: 09.03.2018
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