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Finite-size correction in many-body electronic structure calculations
Hendra Kwee1, Shiwei Zhang, Henry Krakauer
1Department of Physics, College of William & Mary, Williamsburg, Virginia 23187-8795, USA.
Physical Review Letters
|June 4, 2008
Summary
Finite-size effects in many-body calculations are corrected by a new method. This approach modifies local density approximation, offering improved accuracy for extended electronic systems.
Area of Science:
- Computational physics
- Quantum chemistry
- Materials science
Background:
- Finite-size (FS) effects introduce significant errors in many-body (MB) electronic structure calculations for extended systems.
- Accurate modeling of materials requires addressing these FS errors.
Purpose of the Study:
- To present a novel method for correcting finite-size effects in many-body electronic structure calculations.
- To improve the accuracy of electronic structure calculations for extended systems.
Main Methods:
- A modified local density approximation (LDA) is employed to incorporate MB FS effects.
- A specific parametrization for the FS exchange-correlation functional is derived.
- The method provides post-processing corrections applicable to existing MB results.
Main Results:
- The proposed method effectively corrects for MB FS effects.
- Parametrization of the FS exchange-correlation functional is achieved.
- Significant improvements in FS corrections were observed for a model insulator (P2 in a supercell), semiconducting Si, and metallic Na.
Conclusions:
- The developed method offers a simple yet effective way to correct finite-size errors in electronic structure calculations.
- This approach enhances the reliability of computational results for extended materials.
- The technique is broadly applicable to various MB electronic structure calculations.
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