№ files_lp_3_process_7_076496
An academic research article presenting the theoretical development, implementation, verification, and application of optimal basis functions for interpolating electronic structures in first-principles calculations.
Authors: Sasawat Jamnuch; John Vinson
Affiliations: Theiss Research, La Jolla, CA, USA; Material Measurement Laboratory, National Institute of Standards and Technology (NIST), Gaithersburg, MD, USA
Type of Document: Scientific research article
Field: Computational materials science; electronic structure theory; density functional theory
Main Methods: Optimal Basis Functions (OBF); Density Functional Theory (DFT); Bethe-Salpeter Equation (BSE); k-space interpolation
Software Interface: Quantum ESPRESSO
Applications: X-ray absorption spectroscopy; large-scale electronic structure calculations; high-throughput DFT studies
Referenced Methods: GW method; many-body perturbation theory; Wannier interpolation; tight-binding; k·p method
Abstract: Presentation of an efficient implementation of k-space interpolation based on optimal basis functions with demonstrated numerical accuracy within 0.01 eV
Sections Included: Introduction; Theoretical Background
Price: 8 / 10 USD
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