QMD's software package includes the QMD-FLAPW code and Graphical
User Interface (GUI).
QMD-FLAPW code:
- Method originally
developed at Northwestern University (1981)
in the group of Prof. Arthur.J.Freeman
- Code written and copyrighted by FLAPW Partners
- It is a culmination of 42 man-years of effort to date
- Only code that treats 2D systems with a single
slab geometry (no artificial 3D super slab with vacuum)
- Written in Fortran 90 with full dynamic memory allocation
- Runs on many platforms and operating systems
(Linux, HP, SGI, IBM, DecAlpha, NEC, Cray, Wndows 2000 and Windows
XP)
with the following functionalities/applications:
- Precise total energies and atomic forces with full structure optimization
- Phonon dynamical matrix and vibrational frequencies
- Spin-orbit induced magnetic phenomena: MCA, magnetostriction, MCD,
SMOKE
- Beyond LDA with sX-LDA and model GW for excited state properties
(band gaps, band offsets, etc)
- Optical properties – totally from first principles with full
exponential form for matrix elements
- Magnetic and electric quadrupole hyperfine interactions
and typical output:
| Band structure |
Wave function |
Fermi surface |
| Density of states |
Total energy |
Atomic forces |
| Charge density |
Spin density |
Optimized geometry |
| Elastic stiffness constants |
Dielectric function |
Spin moment |
| Magneto-crystalline anisotropy
(MCA) |
Hyperfine field |
Orbital moment |
| Magnetic circular dichroism (MCD) |
MOKE |
Magnetostriction |
Graphical User Interface (GUI):
- Simple and intuitive user interface written
in TclTk language that is compatible with all computing platforms
supporting TclTk (minimum ver. 8.3 must be installed)
- Quickly sets up and runs QMD-FLAPW calculations.
- Visualizes the unit cell geometry
- Provides reasonable choice for initial parameters, which is important
for inexperienced users.
- Matches functionality of the QMD-FLAPW code
- Provides visualization of output data: DOS, Band Structure, Charge/Spin
Density, Optics (dielectric function, reflectivity, transmissivity,
EELS), MCD
- Selected screen shots.
© Quantum Materials Design, Inc. 2002
