Analytically projected rotationally symmetric explicitly correlated Gaussian Functions with one-axis-shifted centers

• URL: http://arxiv.org/abs/2005.00092v2
• Date: Fri, 31 Jul 2020 18:15:05 GMT
• Title: Analytically projected rotationally symmetric explicitly correlated Gaussian Functions with one-axis-shifted centers
• Authors: Andrea Muolo and Markus Reiher
• Abstract summary: A new functional form is presented for expanding the wave function of an N-particle system with arbitrary angular momentum and parity. We show how the new formalism can be used as a unified framework for high-accuracy calculations of properties of small atoms and molecules.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: A new explicitly correlated functional form for expanding the wave function of an N-particle system with arbitrary angular momentum and parity is presented. We develop the projection-based approach, numerically exploited in our previous work [J. Chem. Phys. 149, 184105 (2018)], to explicitly correlated Gausssians with one-axis shifted centers and derive the matrix elements for the Hamiltonian and the angular momentum operators by analytically solving the integral projection operator. Variational few-body calculations without assuming the Born-Oppenheimer approximation are presented for several rotationally excited states of three- and four-particle systems. We show how the new formalism can be used as a unified framework for high-accuracy calculations of properties of small atoms and molecules.

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