Journal
PHYSICAL REVIEW B
Volume 82, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.115107
Keywords
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Funding
- National Science Foundation [CHE-0844448]
- Department of Energy [DE-FG02-04ER15621]
- American Chemical Society [48440-AC6]
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The mod-n scheme is introduced to the coupled-cluster singles and doubles (CCSD) and third-order Moller-Plesset perturbation (MP3) methods for extended systems of one-dimensional periodicity. By downsampling uniformly the wave vectors in Brillouin-zone integrations, this scheme accelerates these accurate but expensive correlation-energy calculations by two to three orders of magnitude while incurring negligible errors in their total and relative energies. To maintain this accuracy, the number of the nearest-neighbor unit cells included in the lattice sums must also be reduced by the same downsampling rate (n). The mod-n CCSD and MP3 methods are applied to the potential-energy surface of polyethylene in anharmonic frequency calculations of its infrared- and Raman-active vibrations. The calculated frequencies are found to be within 46 cm(-1) (CCSD) and 78 cm(-1) (MP3) of the observed.
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