fold2Bloch

fold2Bloch calculates solid-state electronic and response properties using the augmented plane wave plus local orbitals (APW+lo) method within the WIEN2k density functional theory (DFT) framework.

Key Features:

• Efficient Implementation: Implements the APW+lo method within WIEN2k with optimizations via parallelization techniques and the use of numerical libraries.
• Comprehensive Property Calculations: Computes electronic band structures, nuclear magnetic resonance (NMR) shielding tensors, and electric polarization.
• Versatile Exchange-Correlation Functional Options: Provides access to multiple approximations for the exchange-correlation functional.
• Integration with External Libraries: Can be used in conjunction with external libraries or programs to extend functionality.

Scientific Applications:

• Electronic Band Structure Analysis: Predicts band structures to assess electrical conductivity and related electronic properties.
• Optimized Atomic Structures: Determines stable atomic configurations within solids for materials design studies.
• Nuclear Magnetic Resonance (NMR) Studies: Calculates NMR shielding tensors to probe local electronic environments around nuclei.
• Electric Polarization Measurements: Evaluates electric polarization for the study of ferroelectric materials and related phenomena.

Methodology:

Solves the Kohn–Sham equations of density functional theory using the APW+lo full-potential method with self-consistent treatment of core and valence electrons, implemented in WIEN2k (version 19) and optimized via parallelization and numerical libraries.