High-throughput electronic band structure calculations: challenges and tools

High-throughput electronic band structure calculations: challenges and tools

April 20, 2010 | Wahyu Setyawan and Stefano Curtarolo
This article discusses the challenges and tools for high-throughput electronic band structure calculations. The authors present a framework called AFLOW/ACONVASP that automates the process of generating and analyzing band structures. The key aspects of the method include standardization and robustness of procedures. Two scenarios are considered: off-line and on-line approaches. In the off-line approach, standardization is automatic for 14 Bravais lattices, primitive and conventional unit cells, and high symmetry k-path coordinates. In the on-line approach, a web interface allows users to prepare and set up calculations following the proposed standard. Examples of band structures are included, along with LSDA+U parameters for Nd, Sm, and Eu. The article highlights the importance of standardization and robustness in high-throughput calculations, especially when optimizing thermodynamics and electronic structure. The AFLOW framework is described, which includes features for determining symmetry, Brillouin zone integration paths, and standardizing lattice vectors. The framework also includes tools for database implementation, allowing users to select structures based on various criteria and generate input files for calculations. The article also discusses the challenges of high-throughput combinatorial search, including handling errors and interruptions, and the need for efficient resource management. The framework is capable of detecting and self-correcting errors, and it can be used for a variety of tasks beyond electronic structure calculations, such as Grand Canonical Monte Carlo calculations. The article concludes with a discussion of implemented electronic properties, including Fermi energy, band gap, effective mass, charge densities, and density of states. It also addresses the issue of strong on-site Coulomb repulsion in systems with narrow d- and f-bands, and the use of LSDA+U corrections to improve the accuracy of electronic structure calculations. The article provides a detailed description of the Brillouin zones for various crystal structures, including CUB, FCC, BCC, TET, BCT, ORC, ORCF, ORCI, ORCC, HEX, RHL, MCL, MCLC, TRI, and their variations. Examples of band structures for each structure are provided, illustrating the application of the framework in materials science research.This article discusses the challenges and tools for high-throughput electronic band structure calculations. The authors present a framework called AFLOW/ACONVASP that automates the process of generating and analyzing band structures. The key aspects of the method include standardization and robustness of procedures. Two scenarios are considered: off-line and on-line approaches. In the off-line approach, standardization is automatic for 14 Bravais lattices, primitive and conventional unit cells, and high symmetry k-path coordinates. In the on-line approach, a web interface allows users to prepare and set up calculations following the proposed standard. Examples of band structures are included, along with LSDA+U parameters for Nd, Sm, and Eu. The article highlights the importance of standardization and robustness in high-throughput calculations, especially when optimizing thermodynamics and electronic structure. The AFLOW framework is described, which includes features for determining symmetry, Brillouin zone integration paths, and standardizing lattice vectors. The framework also includes tools for database implementation, allowing users to select structures based on various criteria and generate input files for calculations. The article also discusses the challenges of high-throughput combinatorial search, including handling errors and interruptions, and the need for efficient resource management. The framework is capable of detecting and self-correcting errors, and it can be used for a variety of tasks beyond electronic structure calculations, such as Grand Canonical Monte Carlo calculations. The article concludes with a discussion of implemented electronic properties, including Fermi energy, band gap, effective mass, charge densities, and density of states. It also addresses the issue of strong on-site Coulomb repulsion in systems with narrow d- and f-bands, and the use of LSDA+U corrections to improve the accuracy of electronic structure calculations. The article provides a detailed description of the Brillouin zones for various crystal structures, including CUB, FCC, BCC, TET, BCT, ORC, ORCF, ORCI, ORCC, HEX, RHL, MCL, MCLC, TRI, and their variations. Examples of band structures for each structure are provided, illustrating the application of the framework in materials science research.
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