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arXiv · 1904.06378

On the permutation symmetry of atomic and molecular wavefunctions

Francisco M. Fernández
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Abstract

In this paper we analyze a recently proposed approach for the construction of antisymmetric functions for atomic and molecular systems. It is based on the assumption that the main problems with Hartree-Fock wavefunctions stem from their lack of proper permutation symmetry. This alternative building approach is based on products of a space times a spin function with opposite permutation symmetry. The main argument for devising such factors is that the eigenfunctions of the non-relativistic Hamiltonian are either symmetric or antisymmetric with respect to the transposition of the variables of a pair of electrons. However, since the eigenfunctions of the non-relativistic Hamiltonian are basis for the irreducible representations of the symmetric group they are not necessarily symmetric or antisymmetric, except in the trivial case of two electrons. We carry out a simple and straightforward general analysis of the symmetry of the eigenfunctions of the non-relativistic Hamiltonian and illustrate our conclusions by means of two exactly-solvable models of $N=2$ and $N=3$ identical interacting particles.

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Francisco M. Fernández. 2019-04-12. On the permutation symmetry of atomic and molecular wavefunctions. https://arxiv.org/abs/1904.06378

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