Flapw

Description

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

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