12–18 Jan 2020
Bílý Potok (u Frýdlantu)
UTC timezone

Natural Orbitals for the Equation of Motion Phonon Method

13 Jan 2020, 16:20
40m
Bílý Potok (u Frýdlantu)

Bílý Potok (u Frýdlantu)

Penzion "Krakonoš", Bílý Potok 150, Bílý Potok (u Frýdlantu)

Speaker

Jan Pokorný (CTU FNSPE)

Description

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 many-body perturbation theory. We focus our attention on energy and proton point radius of $^{16}$O and show that, with respect to Hartree-Fock, the new basis improves drastically the convergence of the two-phonon correlation energy.

Primary author

Jan Pokorný (CTU FNSPE)

Presentation materials