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Finite-Size Error and Its Correction in Energy Calculations for Periodic Systems

Finite-Size Error and Its Correction in Energy Calculations for Periodic Systems

Institute for Pure & Applied Mathematics (IPAM) via YouTube Direct link

Electronic structure calculations

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Electronic structure calculations

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Finite-Size Error and Its Correction in Energy Calculations for Periodic Systems

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  1. 1 Outline
  2. 2 General introduction
  3. 3 Electronic structure calculations
  4. 4 Problems
  5. 5 Example
  6. 6 External energy calculation
  7. 7 Exchange energy calculation
  8. 8 Stagger mesh method
  9. 9 Results
  10. 10 Analysis
  11. 11 Focus change calculation
  12. 12 Conclusion
  13. 13 Summary

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