Calculating the Electrical Resistivity of Large Systems from First Principles

Explore an efficient first-principles method for calculating electrical conductivity in disordered structures with numerous atoms in this 56-minute presentation. Learn how the Kubo-Greenwood equation is combined with the locally self-consistent multiple scattering (LSMS) method to determine residual resistivity of large systems from first principles. Discover the implementation of this technique in the open-source code lsms and its application to pure elements, binary random alloys, complex systems like the AlCrTiV quaternary alloy, and AlCoCu decagonal quasicrystal. Compare the results with experimental data and values obtained from a first-principles effective medium technique (KKR-CPA).

Calculating the Electrical Resistivity of Large Systems from the First Principles