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What is QMAS (Quantum MAterials Simulator)

QMAS is an ab initio electronic-structure computational code package based on the projector augmented-wave (PAW) with plane wave basis set. It consist of three subprogram packages “qmas_atom” and “qmas_band”.

The purposes of the QMAS development are:

  • To provide a platform to maintain and increase our ability to develop (plane-waved-based) codes by sharing knowledge, know-how and culture concerning computational physics.
  • To provide a platform incorporate new techniques or methods developed by ourselves or someone else.
  • To provide an efficient tool to solve practical problems in between solid state physics and materials science.

Specifications of QMAS are as follows:

  • Total energy and forces by periodic cell
  • Local density approximation (LDA, LSDA: PZ-CA) and generalized gradient approximation (GGA: PBE96)
  • PAW pseudopotentials developed by qmas_atom
  • All space groups (#1 - #230) are available by TSPACE* and SYMSPACE**
  • Kerker and Pulay type charge mixing schemes
  • All-band Davidson and Kosugi-algorism solvers to update wave functions
  • Lattice and atomic structure optimization by cell stress and atomic force supported by TSPACE and SYMSPACE
  • Charge extrapolation by Arias and Alfe scheme
  • LDA+U and GGA+U methods by Dudarev (Ueff = U-J) and Liechtenstein (U and J) version
  • Berry's phase calculation
  • Wannier function
  • Applying electric field with the saw-tooth scheme and by Souza version
  • Optical conductivity
  • Analysis of wave functions, charge and spin densities
  • Analysis of Mulliken population
  • Total density of states (TDOS), local DOS (LDOS) and projected DOS (PDOS)
  • Analysis of energy and stress densities
  • Flexible format of input data
  • dynamic memory allocation
  • K-point loop or band loop Parallelization by Message Passing Interface (MPI)

    * TSPACE is a program for space group developed by Prof. A. Yanase.
    ** SYMSPACE is an interface program between TSPACE and QMAS.

The current developing team consists of the following members:

  • Tomoyuki TAMURA (RICS-AIST)
  • Kiyoyuki TERAKURA (JAIST).

There are significant contributions from

  • Guang-Yu GUO (NTU)
  • Ming-Hsien LEE (TKU)
  • Taisuke OZAKI (JAIST)
  • Sheng-Feng HUANG (RICS-AIST)
  • Hongming WENG (JAIST)
  • Nozomi ORITA (RICS-AIST)








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