Cross-Platform Material Band Structure Analyzer for the OpenMX Quantum Mechanical Modeling
https://doi.org/10.35596/1729-7648-2025-23-5-83-92
Abstract
The article describes the architecture and functionality of a cross-platform band structure analyzer for processing the calculation results of the popular specialized OpenMX material properties modeling package. Its operation is demonstrated using a test task as an example. Commercial packages for analyzing and processing data obtained in programs for quantum mechanical modeling of materials are presented. It is shown that the OpenMX package lacks an analyzer program for processing the results of calculations of the structure of materials. Practical problems of analyzing the calculations of the band structure of materials and the functionality of such a program are considered, and requirements for its implementation are formulated. The proposed analyzer is not inferior in performance to the existing analog in terms of overall time costs, while it has a wider functionality, including basic analysis and post-processing of data with the ability to optionally customize the output file saved in a convenient text format. This development is promising in the context of universalization to ensure compatibility with other widely used commercial quantum mechanical modeling packages.
Keywords
electronic structure,
modelling,
energy bands,
data analysis,
postprocessing,
programming,
C++,
Gnuplot,
OpenMX
Supporting agencies: The authors thank A. V. Kozich and A. S. Sirotyuk for their contribution to testing the developed software.
About the Authors
A. V. Baglov
Belarusian State University; Belarusian State University of Informatics and Radioelectronics
Belarus
Belarus
Aleksey V. Baglov, Senior Researcher at the Laboratory of Energy Efficient Materials and Technologies; Researcher at the Center of Nanoelectronics and Advanced Materials,
4, Nezavisimosti Ave., Minsk, 220030.
Tel.: +375 17 293-53-55.
L. S. Khoroshko
Belarusian State University; Belarusian State University of Informatics and Radioelectronics
Belarus
Belarus
Liudmila S. Khoroshko, Cand. Sci. (Phys. and Math.), Associate Professor, Leading Researcher at the Laboratory of Energy Efficient Materials and Technologies; Leading Researcher at the Center of Nanoelectronics and Advanced Materials,
Minsk.
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Review
For citations:
Baglov A.V., Khoroshko L.S. Cross-Platform Material Band Structure Analyzer for the OpenMX Quantum Mechanical Modeling. Doklady BGUIR. 2025;23(5):83-92. (In Russ.) https://doi.org/10.35596/1729-7648-2025-23-5-83-92
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