Building a java modules for calculating the electronic structures using density functional theory and plane wave

In the calculation of the electronic structure consisting of many atoms with KSDFT method must be done using multiple computers (parallel computing). But collecting multiple computer in one place requires a large amount of funds. This can be overcome by sharing work across multiple computers in diff...

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Bibliographic Details
Main Authors: Wijaya, Agung Danu, Darwis, Darmawati
Format: Conference Proceeding
Language:English
Subjects:
Communication
Density functional theory
Electronic structure
FORTRAN
Java
Mathematical analysis
Modules
Plane waves
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Summary:In the calculation of the electronic structure consisting of many atoms with KSDFT method must be done using multiple computers (parallel computing). But collecting multiple computer in one place requires a large amount of funds. This can be overcome by sharing work across multiple computers in different locations and on different networks different. Java language programs have a lot of support for doing communicating between computers on different networks, but in terms of performance, Java programming language is not as fast as Fortran. This can be overcome by using Fortran, C, or C++ at the calculation points that make high-demand computing. In this study, we have made the application of the beginning of the calculation of the electronic structure of the Si crystal with Java programs. The result of energy calculation of Si crystal with Java Module is different 0.0000125 Rydberg with QE Program.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0134740