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About The Plane-Wave Pseudopotential Method: CECAM Tutorial On Simulating Matter at The Nanoscale..., 13 Nov. 2006
The document summarizes the plane-wave pseudopotential method for solving the Kohn-Sham equations in density functional theory calculations. It describes using a plane wave basis set and pseudopotentials to represent core electrons. The method involves self-consistently solving the Kohn-Sham equations to minimize the total energy and obtain the electronic ground state structure and properties of crystals, molecules, and other systems. Pseudopotentials are used to remove rapid oscillations of core electron wavefunctions near nuclei while plane waves provide a systematic basis set for converging calculations.
Detailed Information
| Author: | ['Asir Intisar Khan'] |
|---|---|
| Publication Year: | 2016 |
| Pages: | 21 |
| Language: | English |
| Format: | |
| Price: | FREE |
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