An Implementation of the SIESTA code for Electronic Simulations and Its Application in Ordinary Hexagonal Ices

Authors

  • Morrison Jan University Salford
  • Morrison Jan University Salford
  • Tsogbadrakh N Физикийн тэнхим

DOI:

https://doi.org/10.22353/physics.v11i224.113

Abstract

We consider descriptions of a Density Functional Theory (DFT), a flexible LCAO method, and an implementation of the SIESTA code for electronic simulations in crystalline solids. We have defined equilibrium lattice parameters and relaxed atomic positions of ordinary hexagonal iccs(disordered and ordered) with 16 water molecules by an Ab Initio total energy calculation using the SIESTA code. These results will be compared with the results of a plane wave (PW) ultrasoft-pscudopotential method by the CASTEP code.

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Published

2022-03-13

How to Cite

Jan, M., Jan, M., & N, T. (2022). An Implementation of the SIESTA code for Electronic Simulations and Its Application in Ordinary Hexagonal Ices. Scientific Transaction of the National University of Mongolia. Physics, 11(224), 103–110. https://doi.org/10.22353/physics.v11i224.113

Issue

Vol. 11 No. 224 (2004): Физик

Section

Research article

License

Copyright (c) 2022 Физик сэтгүүл

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This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.

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