Multi-node parallelization performance of first-principles calculations

Quantum ESPRESSO (QE) is a computer simulation package based on Density Functional Theory (DFT) for calculating electronic and structural properties of a material at ground state, which gives an excellent balance of accuracy and computational cost. For a macromolecular system with a large number of...

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Bibliographic Details
Main Author: Buba, Mohammed
Format: Thesis
Language:English
Published: 2019
Subjects:
Online Access:http://eprints.utm.my/id/eprint/102489/1/MohammedBubaMFS2019.pdf.pdf
http://eprints.utm.my/id/eprint/102489/
http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:146229
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