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DOE OSTI · 1761241

Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

Perdew, John P.·Ruzsinszky, Adrienn·Sun, Jianwei·Nepal, Niraj K.·Kaplan, Aaron D.
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Abstract

Significance The ground state of a quantum mechanical system is the lowest-energy eigenstate of the Hamiltonian. In isolation, it persists unchanged forever, with symmetries dictated by those of the Hamiltonian. But near-eigenstates of broken symmetry can persist for long times, even on the scale of human measurement. The appearance of broken symmetries of the electron density or spin density in a density functional calculation can reveal strong correlations among the electrons that are present in a symmetry-unbroken wavefunction. Symmetry breaking can arise when a wave-like fluctuation drops to zero frequency. The presented examples are the stretched hydrogen molecule, antiferromagnetism in solids, and the static charge-density wave in a low-density jellium, which is shown quantitatively to be a zero-frequency plasma wave.

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42 ENGINEERING71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICSScience & Technology - Other Topicsdensity functional theory (DFT)jelliumsymmetry breaking

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Perdew, John P., Ruzsinszky, Adrienn, Sun, Jianwei, Nepal, Niraj K., Kaplan, Aaron D.. 2021-01-20. Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories. https://doi.org/10.1073/pnas.2017850118

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