Bulletin of the American Physical Society
APS March Meeting 2021
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session M20: Electrons, Phonons, Electron-Phonon Scattering, and Phononics V
11:30 AM–2:30 PM,
Wednesday, March 17, 2021
Sponsoring Units: DCOMP DMP
Chair: David Parker, Oak Ridge National Lab
Abstract: M20.00008 : Phonon frequencies from path integral quantum correlators in strongly anharmonic systems*
1:18 PM–1:30 PM
(Département de Chimie, Ecole Normale Supérieure)
As hydrogen is the lightest element, the key feature of hydrogen-rich materials is the presence of strong proton fluctuations. In order to take them into account in ab initio calculations, one should go beyond the harmonic framework. This is essential to determine the electron-phonon coupling which should drive the system into the superconducting state.
In this work we propose a zero-time Kubo-correlator, built upon path integral Molecular Dynamics trajectories, which yields very accurate anharmonic renormalizations of phonon frequencies. We benchmark our approach against exactly solvable 1-dimensional and 2-dimensional models, and we present new results for the atomic I41/amd phase and for the molecular phase III of high-pressure solid hydrogen.
*T. M. and M.C. are grateful to the French grand équipement national de calcul intensif (GENCI) for the computational time provided under Project No. 0906493.
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