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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.
Analytic quantifiers of the symmetric quantum discord for two-qubit X type states and block-diagonal states and the symmetric measurement induced nonlocality for any two qubit states are established on the basis of the quantum skew information.
The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computational chemistry algorithms, the fundamental Hartree-Fock problem is a natu
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular system can,
This paper elaborates the integral transformation technique of [K. Pachucki, W. Cencek, and J. Komasa, J. Chem. Phys. 122, 184101 (2005)] and uses it for the case of the non-relativistic kinetic and Coulomb potential energy operators, as well as for
This paper has been withdrawn by the authors because the wave packet propagation used in the ion-dynamics calculation did not allow for electron-nuclei correlation. Hence, the conclusion that the ion-dynamics model is not in agreement with experiment is not substantiated.