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Numerical Analysis of the Multiple Scattering Theory for Electronic Structure Calculations
- Publication Year :
- 2021
-
Abstract
- The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to simulate defected and disordered systems. This work studies the MST methods from a numerical point of view and shows the convergence with respect to the truncation of the angular momentum summations, which is a fundamental approximation parameter for all MST methods. We provide both rigorous analysis and numerical experiments to illustrate the efficiency of the MST methods within the angular momentum representations.<br />Comment: 33 pages, 7 figures
- Subjects :
- Mathematics - Numerical Analysis
Physics - Computational Physics
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2111.07272
- Document Type :
- Working Paper