Communication: Finite size correction in periodic coupled cluster theory calculations of solids
We present a method to correct for finite size errors in coupled cluster theory calculations of solids. The outlined technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation o...
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| Published in | The Journal of chemical physics Vol. 145; no. 14; p. 141102 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
14.10.2016
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| Online Access | Get more information |
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| Summary: | We present a method to correct for finite size errors in coupled cluster theory calculations of solids. The outlined technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation of density matrices. Furthermore we show that the proposed finite size corrections achieve chemical accuracy in the convergence of second-order Møller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 × 2 × 2 and 3 × 3 × 3 k-point meshes only. |
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| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4964307 |