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SCIGRESS - Computational Tools - PHASE


PHASE is an ab initio electro structure calculation program based on Density Functional Theory using Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA). PHASE expands the wavefunctions into plane waves, taking ion-core influences by using pseudo-potential method. In addition, calculation of large systems can be done by reducing the number of plain-waves using soft pseudo-potential.
Troullier-Martins type of soft pseudo-potential, Vanderbilt type of ultra-soft pseudo-potential are provided. There is a choice of RMM method, Steepest Descent (SD) method, improved SD method or line minimization method for optimization of wavefunction. For charge mixing, simple mixing method or Broyden method are slectable. For geometry optimization, Quenched MD method, GDIIS method, CG method are selectable.

PHASE software and its documentations are downloadable from the following site: http://www.ciss.iis.u-tokyo.ac.jp/rss21/en/index.html


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