High-throughput electronic band structure calculations: Challenges and tools

  title={High-throughput electronic band structure calculations: Challenges and tools},
  author={Wahyu Setyawan and Stefano Curtarolo},
  journal={Computational Materials Science},

High-Throughput Electronic Band Structure Calculations for Hexaborides

Several specific physical properties of alloys can be determined by first-principles (typically via density functional theory, DFT) due to the enormous gain in high-performance computing over the

Numerical quality control for DFT-based materials databases

A simple, analytical model is proposed for the estimation of the errors associated with the basis-set incompleteness and is cross-validated using ternary systems obtained from the Novel Materials Discovery Repository and discusses how this approach enables the comparison of the heterogeneous data present in computational materials databases.

Materials informatics platform with three dimensional structures, workflow and thermoelectric applications

The Materials Informatics Platform with Three-Dimensional Structures (MIP-3d) is presented, a database specifically designed for thermoelectric applications.

AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals.

A robust procedure is presented for evaluating the complete suite of symmetry properties, featuring various representations for the point, factor and space groups, site symmetries and Wyckoff positions, in the AFLOW-SYM package.

High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.

The first step of this task is reported: the calculation of band structures for 7439 compounds intended for the research of scintillator materials for γ-ray radiation detection.

Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions

An unfolding scheme embedded directly in the Vienna Ab initio Simulation Package (VASP) that requires modest computational resources and allows for an automatized mapping from the reciprocal space of the supercell to the primitive cell Brillouin zone is proposed.



Uncovering compounds by synergy of cluster expansion and high-throughput methods.

This work presents an integrated approach of CE and high-throughput ab initio calculations (HT) applicable to the full range of compositions in binary systems where the constituent elements or the intermediate ordered structures have different lattice types.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

An integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials, evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project.

High-throughput and data mining with ab initio methods

This paper discusses some of the challenges associated with preparing, running, collecting and assessing ab initio results in a high-throughput framework, and suggests many possible new compounds not yet seen experimentally.

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design.

The materials community in both science and industry use crystallographic data models on a daily basis to visualize, explain and predict the behavior of chemicals and materials. Access to reliable

The GW method

Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively

Generalized Gradient Approximation Made Simple.

A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.

Extended DFT + U + V method with on-site and inter-site electronic interactions

A generalization of the popular DFT + U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions and the application of the extended functional to archetypal Mott-charge-transfer and covalently bonded insulators demonstrates its accuracy and versatility.

Projector augmented-wave method.

  • Blöchl
  • Physics
    Physical review. B, Condensed matter
  • 1994
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.

Space groups for solid state scientists

This comprehensively revised - essentially rewritten - new edition of the 1990 edition (described as "extremely useful" by MATHEMATICAL REVIEWS and as "understandable and comprehensive" by Scitech)

Study of the 4f and valence band density of states in rare-earth metals. II. Experiment and results

For pt.I see ibid., vol.11, p.113 (1980). The 4f and valence states of all metallic rare earths have been studied using X-ray photoelectron spectroscopy (XPS) for the occupied part and bremsstrahlung