Browsing Articles by Author "Pavanello, Michele"

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Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions

Sharkey, Keeper L.; Pavanello, Michele; Bubin, Sergiy; Adamowicz, Ludwik (2009)

A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron have ...
Non-Born–Oppenheimer calculations of the pure vibrational spectrum of HeH+

Pavanello, Michele; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik (2005)

Very accurate calculations of the pure vibrational spectrum of the HeH+ ion are reported. The method used does not assume the Born–Oppenheimer approximation, and the motion of both the electrons and the nuclei are treated ...