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About DFT Tutorial MatSQ Mosab Banisalman
The document provides information about density functional theory (DFT) calculations using the Quantum ESPRESSO software. It introduces DFT and explains why it is commonly used, its strengths and limitations. It also describes the different namelists and parameters in the Quantum ESPRESSO input file that define aspects of the calculation such as the system geometry, pseudopotentials, energy cutoffs, and self-consistent field convergence criteria.
Detailed Information
| Author: | ['Saliya Ranashigha Bandara'] |
|---|---|
| Publication Year: | 2024 |
| Pages: | 47 |
| Language: | English |
| Format: | |
| Price: | FREE |
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