Full-Potential Linearized Augmented Plane Wave (QMD-FLAPW) first-principles quantum mechanics software package is made available through QMD, Inc.

QMD-FLAPW performs precise theoretical calculations on material systems with 3D and 2D periodic boundary conditions. QMD-FLAPW is equally suitable for metals, semiconductors and insulators, closed packed and open structures, and all elements of the Periodic Table can be treated.

QMD-FLAPW is known to be the most accurate realization of solid state density functional theory.

Beyond LDA for excited states:QMD-FLAPW also overcomes the well-known failure of density functional theory in treating excited states. The self-consistent screened exchange - LDA and model GW options provide engineering accuracy in predicting band gaps of semiconductors and insulators and determines their optical spectra fully ab-initio without added approximations.

QMD-FLAPW provides access to a large variety of quantities and properties including:

• Optimized atom positions
• Optimized cell parameters and angles
• Total energies
• Forces on atoms
• Band structure and density of states
• Core level spectra
• Magnetic moments
• Magneto-crystalline anisotropy (MCA)
• Magnetic circular dichroism (MCD)
• Magneto-optical Kerr effect
• Hyperfine fields
• Optical absorption spectra
• Reflectivity
• Dielectric constants
• Charge density and potential

© Quantum Materials Design, Inc. 2002