1-matrix functional for long-range interaction energy of two hydrogen atoms

• URL: http://arxiv.org/abs/2303.06400v1
• Date: Sat, 11 Mar 2023 12:30:01 GMT
• Title: 1-matrix functional for long-range interaction energy of two hydrogen atoms
• Authors: Jerzy Cioslowski, Christian Schilling, Rolf Schilling
• Abstract summary: Minimization of the resulting explicit functional yields the large-$R$s for the occupation numbers of the weakly occupied NOs. The radial components of the $p$-type "half-space" orbitals and the corresponding occupation numbers (that decay like $R-6$) are available for the first time thanks to the development of the present formalism.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The leading terms in the large-$R$ asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H$_2$ molecule with the internuclear separation $R$ is derived thanks to the solution of the phase dilemma at the $R \to \infty$ limit. At this limit, the respective natural orbitals (NOs) are given by symmetric and antisymmetric combinations of "half-space" orbitals with the corresponding natural amplitudes of the same amplitudes but opposite signs. Minimization of the resulting explicit functional yields the large-$R$ asymptotics for the occupation numbers of the weakly occupied NOs and the $C_6$ dispersion coefficient. The highly accurate approximates for the radial components of the $p$-type "half-space" orbitals and the corresponding occupation numbers (that decay like $R^{-6}$), which are available for the first time thanks to the development of the present formalism, have some unexpected properties.

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