ECON-KG: A Code for Computation of Electrical Conductivity Using Density Functional Theory

Abstract

In this report, an implementation of the Kubo-Greenwood formula for electrical conductivity, for use with the Quantum Espresso software package, is presented. Details of the implementation and instructions for execution are presented, and an example calculation of the frequency-dependent conductivity of liquid sodium is presented and compared to experimental results.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 2017
Accession Number
AD1041530

Entities

People

  • Decarlos E. Taylor

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Computational Chemistry Methods
  • Computational Science
  • Computations
  • Computer Programs
  • Conductivity
  • Delta Functions
  • Density Functional Theory
  • Department Of Defense
  • Electrical Conductivity
  • Energy Bands
  • Experimental Data
  • Fermi Levels
  • Frequency
  • Instructions
  • Mathematical Analysis
  • Military Research
  • Molecular Dynamics

Fields of Study

  • Physics

Readers

  • Computer Programming and Software Development.
  • Electrochemical Engineering/ Fuel Cell Technologies
  • Quantum Chemistry

Technology Areas

  • Quantum Computing