Related papers: Analytical Correlation in the H$_{2}$ Molecule from the Independent Atom Ansatz

Analytical Correlation in the H$_{2}$ Molecule from the Independent Atom Ansatz

URL: http://arxiv.org/abs/2405.15809v1
Date: Mon, 20 May 2024 21:21:42 GMT
Title: Analytical Correlation in the H$_{2}$ Molecule from the Independent Atom Ansatz
Authors: Alanna 'Lanie' Leung, Alexander V. Mironenko,
Abstract summary: The total energy functional correctly dissociates the H-H bond and yields absolute errors of 0.002 $rA$, 0.19 eV, and 13 cm-1$ relative to experiment at the tight binding computational cost. The chemical bond formation is attributed to the Heitler-London resonance of quasi-orthogonal atomic states with no contributions from kinetic energy or charge accumulation in the bond.
Score: 49.1574468325115
License: http://creativecommons.org/licenses/by-nc-nd/4.0/
Abstract: The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho = |a|^{2} + |b|^{2}$. Combined with exact atomic self-exchange, it recovers more than 99.5 % of nearly exact SCAN exchange-correlation energy at R > 0.5 $\r{A}$, differing by less than 0.12 eV. The total energy functional correctly dissociates the H-H bond and yields absolute errors of 0.002 $\r{A}$, 0.19 eV, and 13 cm$^{-1}$ relative to experiment at the tight binding computational cost. The chemical bond formation is attributed to the asymptotic Heitler-London resonance of quasi-orthogonal atomic states ($- (ab|ba)$) with no contributions from kinetic energy or charge accumulation in the bond.

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