Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods

Authors

Mario Motta, William & Mary
Shiwei Zhang, William & MaryFollow

Document Type

Article

Department/Program

Physics

Journal Title

PHYSICAL REVIEW X

Pub Date

9-28-2017

Volume

7

Issue

3

Abstract

We present numerical results for the equation of state of an infinite chain of hydrogen atoms. Avariety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space limit and the thermodynamic limit are investigated, proposed, and tested. The detailed comparisons provide a benchmark for assessing the current state of the art in many-body computation, and for the development of new methods. The ground-state energy per atom in the linear chain is accurately determined versus bond length, with a confidence bound given on all uncertainties.

Recommended Citation

Motta, Mario and Zhang, Shiwei, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods (2017). PHYSICAL REVIEW X, 7(3).
https://doi.org/10.1103/PhysRevX.7.031059

DOI

https://doi.org/10.1103/PhysRevX.7.031059