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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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書目詳細資料
主要作者:	Buba, Mohammed
格式:	Thesis
語言:	English
出版:	2019
主題:	Q Science (General)
在線閱讀:	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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