Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique

Published: 23 Jan 2020 | Version 1 | DOI: 10.17632/35jxxtzpdn.1
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Description of this data

This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin orbital (LMTO) method is revisited in detail and developed further by the introduction of short-ranged tight-binding basis functions for full-potential calculations. The LMTO method is presented in both Green’s function and wave function formulations for bulk and layered systems. The suite’s full-potential LMTO code uses a sophisticated basis and augmentation method that allows an efficient and precise solution to the band problem at different levels of theory, most importantly density functional theory, LDA +U, quasi-particle self-consistent GW and combinations of these with dynamical mean field theory. This paper details the technical and theoretical bases of these methods, their implementation in Questaal, and provides an overview of the code’s design and capabilities.

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This data is associated with the following publication:

Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique

Published in: Computer Physics Communications

Latest version

  • Version 1

    2020-01-23

    Published: 2020-01-23

    DOI: 10.17632/35jxxtzpdn.1

    Cite this dataset

    Pashov, Dimitar; Acharya, Swagata; Lambrecht, Walter R. L.; Jackson, Jerome; Belashchenko, Kirill D.; Chantis, Athanasios; Jamet, Francois; van Schilfgaarde, Mark (2020), “Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique”, Mendeley Data, v1 http://dx.doi.org/10.17632/35jxxtzpdn.1

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Computational Physics, Density Functional Theory, Many Body Problem, Perturbation Theory

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