Journal article
Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
The Journal of chemical physics, Vol.154(2), pp.024113-024113
11/16/2020
DOI: 10.1063/5.0033408
PMID: 33445909
Abstract
We recently developed a scheme to use low-cost calculations to find a single
twist angle where the couple cluster doubles energy of a single calculation
matches the twist-averaged coupled cluster doubles energy in a finite unit
cell. We used initiator full configuration interaction quantum Monte Carlo
($i$-FCIQMC) as an example of an exact method beyond coupled cluster doubles
theory to show that this selected twist angle approach had comparable accuracy
in methods beyond coupled cluster. Further, at least for small system sizes, we
show that the same twist angle can also be found by comparing the energy
directly (at the level of second-order Moller-Plesset theory) suggesting a
route toward twist angle selection which requires minimal modification to
existing codes which can perform twist averaging.
Details
- Title: Subtitle
- Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
- Creators
- Tina N MihmWilliam Z Van BenschotenJames J Shepherd
- Resource Type
- Journal article
- Publication Details
- The Journal of chemical physics, Vol.154(2), pp.024113-024113
- DOI
- 10.1063/5.0033408
- PMID
- 33445909
- NLM abbreviation
- J Chem Phys
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Grant note
- DOI: 10.13039/100008893, name: University of Iowa
- Language
- English
- Date published
- 11/16/2020
- Academic Unit
- Chemistry
- Record Identifier
- 9984077777302771
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