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Study of strongly correlated materials at finite temperature with density matrix embedding theory

ORAL

Abstract

Density matrix embedding theory (DMET) is a wavefunction-in-wavefuction embedding scheme, aimed at describing the ground state of large strongly correlated systems. In this talk, the finite temperature extension of ground state DMET, i.e., FT-DMET, is introduced. We show its performance in both model systems such as 2D Hubbard model and realistic materials such as the hydrogen chain and transition metal oxides. The thermal averages of physical observables such as energy are calculated. The Néel transition is also studied and the Néel temperature is approximated for both 2D Hubbard model and transition metal oxides.

Presenters

  • Chong Sun

    Caltech

Authors

  • Chong Sun

    Caltech

  • Garnet Chan

    Caltech, California Institute of Technology, Division of Chemistry and Chemical Engineering, California Institute of Technology