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 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

References (16)

Zur Elektronentheorie der Metalle Drude, P. Annalen der Physik, Vol. 306, Issue 3 https://doi.org/10.1002/andp.19003060312	journal	January 1900
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions Holzwarth, N. A. W.; Tackett, A. R.; Matthews, G. E. Computer Physics Communications, Vol. 135, Issue 3 https://doi.org/10.1016/S0010-4655(00)00244-7	journal	April 2001
First-principles computation of material properties: the ABINIT software project Gonze, X.; Beuken, J. -M.; Caracas, R. Computational Materials Science, Vol. 25, Issue 3 https://doi.org/10.1016/S0927-0256(02)00325-7	journal	November 2002
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure Torrent, Marc; Jollet, François; Bottin, François Computational Materials Science, Vol. 42, Issue 2 https://doi.org/10.1016/j.commatsci.2007.07.020	journal	April 2008
ABINIT: First-principles approach to material and nanosystem properties Gonze, X.; Amadon, B.; Anglade, P. -M. Computer Physics Communications, Vol. 180, Issue 12 https://doi.org/10.1016/j.cpc.2009.07.007	journal	December 2009
Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B. Computer Physics Communications, Vol. 185, Issue 12 https://doi.org/10.1016/j.cpc.2014.08.023	journal	December 2014
The Boltzmann Equation in the Theory of Electrical Conduction in Metals Greenwood, D. A. Proceedings of the Physical Society, Vol. 71, Issue 4 https://doi.org/10.1088/0370-1328/71/4/306	journal	April 1958
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Ab initio intraband contributions to the optical properties of metals Cazzaniga, Marco; Caramella, Lucia; Manini, Nicola Physical Review B, Vol. 82, Issue 3 https://doi.org/10.1103/PhysRevB.82.035104	journal	July 2010
Importance of finite-temperature exchange correlation for warm dense matter calculations Karasiev, Valentin V.; Calderín, Lázaro; Trickey, S. B. Physical Review E, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevE.93.063207	journal	June 2016
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations Karasiev, Valentin V.; Sjostrom, Travis; Dufty, James Physical Review Letters, Vol. 112, Issue 7 https://doi.org/10.1103/PhysRevLett.112.076403	journal	February 2014
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems Kubo, Ryogo Journal of the Physical Society of Japan, Vol. 12, Issue 6 https://doi.org/10.1143/JPSJ.12.570	journal	June 1957
A B I NITIO M OLECULAR D YNAMICS WITH D ENSITY F UNCTIONAL T HEORY Tse, John S. Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.090401.105737	journal	October 2002
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions Holzwarth, N. A. W. Mendeley https://doi.org/10.17632/5s5ygckyb7	dataset	January 2019

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Benchmarking vdW-DF first-principles predictions against Coupled Electron-Ion Monte Carlo for high-pressure liquid hydrogen Gorelov, Vitaly; Pierleoni, Carlo; Ceperley, David M. Contributions to Plasma Physics, Vol. 59, Issue 4-5 https://doi.org/10.1002/ctpp.201800185	journal	February 2019
Spatial Projection of Electronic Conductivity: The Example of Conducting Bridge Memory Materials Prasai, Kiran; Subedi, Kashi N.; Ferris, Kaelyn physica status solidi (RRL) - Rapid Research Letters, Vol. 12, Issue 9 https://doi.org/10.1002/pssr.201800238	journal	July 2018
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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70 PLASMA PHYSICS AND FUSION TECHNOLOGY
Electrical conductivity
Electron transport
Kohn–Sham density functional theory
Kubo–Greenwood
Plane wave
Projector augmented wave

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

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