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

By Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan, J. Gomez, Emanuel Gull, Sheng Guo, C. Jiménez-Hoyos, T. N. Lan, Jia Li, Fengjie Ma and 11 more. 2017

219 citations recorded by the source corpus.

We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety 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.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics

View Paper: https://www.semanticscholar.org/paper/3f8088f44c0ec92500ced58adac3c99d2b3b98c2

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In Atomic and Molecular Physics, and Optics

Citations in the corpus

Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method (2017, methodology): “FIGURE 7 Left: Energy per particle of H10 in the complete basis set (CBS) limit, versus the distance R between two consecutive H atoms, from a recent benchmark study (Motta et al., 2017).”
Efficient and noise resilient measurements for quantum chemistry on near-term quantum computers (2019, background): “This is likely due to large scale effects that only manifest when approaching a system’s thermodynamic limit (which one approaches particularly quickly for Hydrogen chains) [42].”
QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020, background): “More recently, let us mention the benchmark datasets of the Simons Collaboration on the Many-Electron Problem providing, for example, highly-accurate ground-state energies for hydrogen chains [52] as well as transition metal atoms and their ions and monoxides [53].”
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution (2019, background): “This is a common minimal model of hydrogen chains [19, 20] and has previously been studied in quantum simulations, for example in [21].”