Self-interaction error alone can force semilocal density functionals to break symmetry in one-electron multicenter systems, and a purpose-built functional avoids the artifact.
Tinkham,Introduction to superconductivity, 2nd ed
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Artificial Symmetry Breaking by Self-Interaction Error
Self-interaction error alone can force semilocal density functionals to break symmetry in one-electron multicenter systems, and a purpose-built functional avoids the artifact.