Natural orbitals for the equation of motion phonon method

0525377 - ÚJF 2021 RIV PL eng J - Journal Article
Veselý, Petr - De Gregorio, G. - Knapp, F. - Lo Iudice, N. - Pokorný, J.
Natural orbitals for the equation of motion phonon method.
Acta physica Polonica. B. Roč. 51, č. 3 (2020), s. 623-630. ISSN 0587-4254. E-ISSN 1509-5770.
[XXXVI. Mazurian Lakes Conference on Physics. Piaski, 01.09.2019-07.09.2019]
R&D Projects: GA ČR GA19-14048S
Institutional support: RVO:61389005
Keywords : equations of state * equations of motion * ground-state
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 0.748, year: 2020
Method of publishing: Open access
https://doi.org/10.5506/APhysPolB.51.623

We discuss the use of natural orbitals as single-particle basis states for the Equation of Motion Phonon Method (EMPM). They are obtained by computing a ground-state one-body density matrix in second-order manybody perturbation theory. We focus our attention on energy and proton point radius of 16O and show that, with respect to Hartree-Fock, the new basis improves drastically the convergence of the two-phonon correlation energy.
Permanent Link: http://hdl.handle.net/11104/0309533