Logo image
Back
A shortcut to the thermodynamic limit for quantum many-body calculations of metals
Journal article   Open access   Peer reviewed

A shortcut to the thermodynamic limit for quantum many-body calculations of metals

Tina N Mihm, Tobias Schäfer, Sai Kumar Ramadugu, Laura Weiler, Andreas Grüneis and James J Shepherd
Nature Computational Science, Vol.1(12), pp.801-808
12/16/2021
DOI: 10.1038/s43588-021-00165-1
url
https://doi.org/10.1038/s43588-021-00165-1View
Published (Version of record) Open Access

Related content

Cites

Has related material

Abstract

AbstractComputationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are crucial for computational materials science. Methods such as coupled cluster theory show potential for widespread adoption if computational cost bottlenecks can be removed. For example, extremely dense k-point grids are required to model long-range electronic correlation effects, particularly for metals. Although these grids can be made more effective by averaging calculations over an offset (or twist angle), the resultant cost in time for coupled cluster theory is prohibitive. We show here that a single special twist angle can be found using the transition structure factor, which provides the same benefit as twist averaging with one or two orders of magnitude reduction in computational time. We demonstrate that this not only works for metal systems but also is applicable to a broader range of materials, including insulators and semiconductors.

Details

Metrics

78 Record Views
24 Times Cited - Web of Science
Logo image