Exactness of Symmetry-Broken Self-Interaction Correction in the Strongly-Correlated or Classical Limit: Harmonium as a Demonstration

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Original abstract

Strong electron correlation is an important challenge to both wavefunction and density functional theory. It has been argued that the Perdew-Zunger 1981 self-interaction correction to any density functional approximation, after symmetry breaking, can correctly describe the ground-state energy in the strongly-correlated limit in which each electron is described by a highly-localized and non-overlapped one-electron spin orbital. It has also been argued that the classical limit, in which Planck's constant tends to zero, is the strongly-correlated limit of quantum mechanics, where standard density functionals fail badly, as demonstrated by the exactly-solvable problem of harmonium (two Coulomb-interacting electrons bound by a spherically-symmetric harmonic-oscillator external potential). Here we combine these two ideas and demonstrate that, for harmonium, symmetry-broken self-interaction correction is exact in the limit where Planck's constant tends to zero, and usefully accurate for all values between 0 and the physical value (1 in atomic units). We also show that the Planck-constant-dependent symmetric ground-state density can be restored by spherical averaging of the broken-symmetry density.

Links and sources

• Official / arXiv page
• PDF from original source

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