Accession Number:

AD1041530

Title:

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

Descriptive Note:

Technical Report,01 Oct 2016,30 Sep 2017

Corporate Author:

US Army Research Laboratory Aberdeen Proving Ground, United States

Personal Author(s):

• Taylor, DeCarlos E.

Report Date:

2017-10-01

Pagination or Media Count:

22.0

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.

Descriptors:

• electrical conductivity
• density functional theory
• computer programs
• experimental data
• energy bands
• delta functions
• conduction bands
• extrapolation
• molecular dynamics simulations

Subject Categories:

• Electricity and Magnetism
• Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE