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Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
[article]
2019
arXiv
pre-print
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
arXiv:1907.06021v2
fatcat:p3vnsvwkefhchl4npv7mr3r36a