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Improved Lieb-Oxford bound on the indirect and exchange energies

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arxiv 2203.12473 v3 pith:HMK6M2EY submitted 2022-03-23 math-ph cond-mat.stat-mechmath.MPphysics.chem-ph

Improved Lieb-Oxford bound on the indirect and exchange energies

classification math-ph cond-mat.stat-mechmath.MPphysics.chem-ph
keywords constantinequalitybestboundcoulombenergyexchangeindirect
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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The Lieb-Oxford inequality provides a lower bound on the Coulomb energy of a classical system of $N$ identical charges only in terms of their one-particle density. We prove here a new estimate on the best constant in this inequality. Numerical evaluation provides the value 1.58, which is a significant improvement to the previously known value 1.64. The best constant has recently been shown to be larger than 1.44. In a second part, we prove that the constant can be reduced to 1.25 when the inequality is restricted to Hartree-Fock states. This is the first proof that the exchange term is always much lower than the full indirect Coulomb energy.

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