Kubo–Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets

Calderín, L.; Karasiev, V. V.; Trickey, S. B.

doi:10.1016/j.cpc.2017.08.008

Kubo–Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets

Journal Article · Sat Aug 12 00:00:00 EDT 2017 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2017.08.008· OSTI ID:1547054

Calderín, L. ^[1]; Karasiev, V. V. ^[2]; Trickey, S. B. ^[3]

Univ. of Arizona, Tucson, AZ (United States); Univ. of Florida, Gainesville, FL (United States); None
Univ. of Rochester, NY (United States); Univ. of Florida, Gainesville, FL (United States)
Univ. of Florida, Gainesville, FL (United States)

As the basis for a new computational implementation, we assess the calculation of the complex electrical conductivity tensor based on the Kubo–Greenwood (KG) formalism (Kubo, 1957; Greenwood, 1958), with emphasis on derivations and technical aspects pertinent to use of projector augmented wave datasets with plane wave basis sets (Blöchl, 1994). New analytical results and a full implementation of the KG approach in an open-source Fortran 90 post-processing code for use with Quantum Espresso (Giannozzi et al., 2009) are presented. Named KGEC ([K]ubo [G]reenwood [E]lectronic [C]onductivity), the code calculates the full complex conductivity tensor (not just the average trace). It backs use of either the original KG formula or the popular one approximated in terms of a Dirac delta function. It provides both Gaussian and Lorentzian representations of the Dirac delta function (though the Lorentzian is preferable on basic grounds). KGEC provides decomposition of the conductivity into intra- and inter-band contributions as well as degenerate state contributions. It calculates the dc conductivity tensor directly. It is MPI parallelized over k-points, bands, and plane waves, with an option to recover the plane wave processes for their use in band parallelization as well. It is designed to provide rapid convergence with respect to k-point density. Examples of its use are given.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Florida, Gainesville, FL (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0002139

OSTI ID:: 1547054

Alternate ID(s):: OSTI ID: 1538205
OSTI ID: 1549717

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 221; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Thermally driven Fermi glass states in warm dense matter: Effects on terahertz and direct-current conductivities Kang, Dongdong; Zhang, Shen; Hou, Yong Physics of Plasmas, Vol. 26, Issue 9 https://doi.org/10.1063/1.5104310	journal	September 2019
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