TY - JOUR
T1 - Towards the solution of the many-electron problem in real materials
T2 - Equation of state of the hydrogen chain with state-of-the-art many-body methods
AU - Motta, Mario
AU - Ceperley, David M.
AU - Chan, Garnet Kin Lic
AU - Gomez, John A.
AU - Gull, Emanuel
AU - Guo, S.
AU - Jiménez-Hoyos, Carlos A.
AU - Lan, Tran Nguyen
AU - Li, Jia
AU - Ma, Fengjie
AU - Millis, Andrew J.
AU - Prokof’ev, Nikolay V.
AU - Ray, Ushnish
AU - Scuseria, Gustavo E.
AU - Sorella, Sandro
AU - Stoudenmire, Edwin M.
AU - Sun, Qiming
AU - Tupitsyn, Igor S.
AU - White, Steven R.
AU - Zgid, Dominika
AU - Zhang, Shiwei
N1 - We gratefully acknowledge the Simons Foundation for funding. We thank E. Kozik, H. Krakauer, M. van Schilfgaarde, H. Shi, B. Svistunov, and N. Tubman for valuable interactions. Support from National Science Foundation (NSF) (Grant No. DMR-1409510) is acknowledged for method development work at William & Mary. F. M. was also supported by Department of Energy (DOE) (Grant No. DE-SC0001303). The work at the California Institute of Technology was supported by the Department of Energy, through DOE-SC0008624. G. K.-L. C. is a Simons Investigator. The work at Rice University was supported by Grant No. NSF-CHE-1462434. J. A. G. acknowledges support from the National Science Foundation Graduate Research Fellowship Program (DGE-1450681). G. E. S. is a Welch Foundation Chair (C-0036). I. S. T. and N. V. P. acknowledge NSF under Grant No. PHY-1314735. S. S. acknowledges computational resources provided through the High-Performance Computing Infrastructure (HPCI), Advanced Institute for Computational Science (AICS) projects No. hp120174, No. hp140092, No. hp160126, and No. hp170079. S. R. W. and E. M. S. acknowledge support from the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Grant No. DE-SC008696. E. G. was also supported by DOE Grant No. ER 46932, J. L. by NSF DMR 1606348, and computer resources were provided by TG-DMR130036. D. Z. and T. N. L. were also supported from DOE Grant No. ER16391.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/85030711626
UR - https://www.scopus.com/pages/publications/85030711626#tab=citedBy
U2 - 10.1103/PhysRevX.7.031059
DO - 10.1103/PhysRevX.7.031059
M3 - Article
AN - SCOPUS:85030711626
SN - 2160-3308
VL - 7
JO - Physical Review X
JF - Physical Review X
IS - 3
M1 - 031059
ER -