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:
- Shoji ISHIBASHI (RICS-AIST)
- Tomoyuki TAMURA (RICS-AIST)
- Shingo TANAKA (UBIQUEN-AIST)
- Masanori KOHYAMA (UBIQUEN-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)