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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| Main Author: | |
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| Format: | Thesis |
| Language: | English |
| Published: |
2019
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| 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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