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

Journal Article · · Computer Physics Communications
 [1];  [2];  [3]
  1. Univ. of Arizona, Tucson, AZ (United States); Univ. of Florida, Gainesville, FL (United States)
  2. Univ. of Rochester, NY (United States); Univ. of Florida, Gainesville, FL (United States)
  3. Univ. of Florida, Gainesville, FL (United States)
+ Show Author Affiliations

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.

Research Organization:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0002139
OSTI ID:
1547054
Alternate ID(s):
OSTI ID: 1549717
Journal Information:
Computer Physics Communications, Vol. 221, Issue C; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 45 works
Citation information provided by
Web of Science

References (14)

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ABINIT: First-principles approach to material and nanosystem properties journal December 2009
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure journal April 2008
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions journal April 2001
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions dataset January 2019

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Spatial Projection of Electronic Conductivity: The Example of Conducting Bridge Memory Materials journal July 2018
Ab initio dielectric response function of diamond and other relevant high pressure phases of carbon journal November 2019
Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties journal June 2019
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials journal February 2020
Thermally driven Fermi glass states in warm dense matter: Effects on terahertz and direct-current conductivities journal September 2019
Benchmarking vdW-DF first-principles predictions against Coupled Electron-Ion Monte Carlo for high-pressure liquid hydrogen journal February 2019
Large-scale tight-binding simulations of quantum transport in ballistic graphene journal August 2018
Large-scale tight-binding simulations of quantum transport in ballistic graphene text January 2018
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials text January 2019
Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen text January 2020

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Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY
Electron transport
Kubo–Greenwood
Electrical conductivity
Kohn–Sham density functional theory
Plane wave
Projector augmented wave