Toward a predictive theory of correlated materials

Kent, Paul R.  C.; Kotliar, Gabriel

doi:10.1126/science.aat5975

Title: Toward a predictive theory of correlated materials

Journal Article · Fri Jul 27 00:00:00 EDT 2018 · Science

DOI:https://doi.org/10.1126/science.aat5975· OSTI ID:1462849

^[1];

^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computational Sciences and Engineering Division. Center for Nanophase Materials Sciences
Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.; Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy

Correlated electron materials display a rich variety of notable properties ranging from unconventional superconductivity to metal-insulator transitions. These properties are of interest from the point of view of applications but are hard to treat theoretically, as they result from multiple competing energy scales. Although possible in more weakly correlated materials, theoretical design and spectroscopy of strongly correlated electron materials have been a difficult challenge for many years. In this paper, by treating all the relevant energy scales with sufficient accuracy, complementary advances in Green’s functions and quantum Monte Carlo methods open a path to first-principles computational property predictions in this class of materials.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; FG02-99ER45761

OSTI ID:: 1462849

Journal Information:: Science, Vol. 361, Issue 6400; ISSN 0036-8075

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 37 works

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36 MATERIALS SCIENCE

Title: Toward a predictive theory of correlated materials

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