Abstract
The validity and accuracy of various ways of drastically reducing the number of k-points in the Brillouin zone integrations occurring in second-order many- body perturbation calculations of one-dimensional solids has been investigated. The most promising approximation can recover correlation energies of polyethylene and polyacetylene within 1% of converged values at less than a tenth of usual computational cost. The quasi-particle energy bands have also been reproduced quantitatively with the same approximation.
Original language | English (US) |
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Pages (from-to) | 2953-2959 |
Number of pages | 7 |
Journal | International Journal of Quantum Chemistry |
Volume | 109 |
Issue number | 13 |
DOIs | |
State | Published - Nov 5 2009 |
Externally published | Yes |
Keywords
- Brillouin-zone integrations
- Many-body perturbation theory
- Periodic boundary conditions
- Polymers
- Quasi-particle energy bands
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry