High-throughput electronic band structure calculations: Challenges and tools

By W. Setyawan, Stefano Curtarolo. 2010

1,467 citations recorded by the source corpus.

The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as well as solutions relying on the developed framework (Automatic Flow, AFLOW/ACONVASP). The key factors of the method are the standardization and the robustness of the procedures. Two scenarios are relevant: (1) independent users generating databases in their own computational systems (off-line approach) and (2) teamed users sharing computational information based on a common ground (on-line approach). Both cases are integrated in the framework: for off-line approaches, the standardization is automatic and fully integrated for the 14 Bravais lattices, the primitive and conventional unit cells, and the coordinates of the high symmetry k-path in the Brillouin zones. For on-line tasks, the framework offers an expandable web interface, where the user can prepare and set up calculations following the proposed standard. Few examples of band structures are included. LSDA+U parameters (U, J) are also presented for Nd, Sm, and Eu.

Subfields: Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/8dcb186b2532349a1fcd3c57ea317434a1e680a8

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In Catalysis

In Materials Chemistry

Citations in the corpus

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The high-throughput highway to computational materials design. (2013, methodology): “…is employed in three strictly connected steps: (i) virtual materials growth: thermodynamic and electronic structure calculations of materials 3,23 ; (ii) rational materials storage: systematic storage of the information in database repositories 24,25 ; (iii) materials characterization and…”
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling (2014, methodology): “The 79 , 057 half-Heusler systems are calculated with the high-throughput framework AFLOW [4, 25, 47, 48] based on ab-initio calculations of the energies by the VASP software [49] with projector augmented waves (PAW) pseudopotentials [50], and Perdew, Burke and Ernzerhof exchange-correlation…”
Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing (2011, methodology): “VASP calculations were managed using the AFLOW/ACONVASP framework.(29) We have compiled a database of nearly 100,000 structural energies calculated using these same parameters, with the following exceptions: In the database all calculations were initialized in a ferromagnetic spin state, the electro”
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code (2019, methodology): “Specifically, VASPKIT first determines the space group number, crystal family and Bravais lattice type from the input structure, typically read from the POSCAR file; a standard conventional cell is then identified and constructed by idealizing the lattice vectors based on the axial lengths and the i”