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SUMMARY:The stochastic self-consistent harmonic approximation (SSCHA):  a 
 non-perturbative method for incorporating quantum and anharmonic effects i
 nto nuclei dynamics from first principles - Raffaello Bianco\, University 
 of Modena and Reggio Emilia
DTSTART:20240304T140000Z
DTEND:20240304T143000Z
UID:TALK212785@talks.cam.ac.uk
CONTACT:Kang Wang
DESCRIPTION:A comprehensive description of nuclei dynamics is crucial for 
 accurately modeling processes in condensed matter physics\, spanning from 
 thermodynamic and structural properties to transport and superconductivity
 . While the harmonic approximation of ionic fluctuations (noninteracting p
 honons)\, with nuclei treated as classical particles\, serves as the funda
 mental approach to tackle the nuclei dynamics problem from first principle
 s\, its validity is significantly compromised near structural phase transi
 tions or when ions undergo large oscillations. In such scenarios\, perturb
 ative approaches to include anharmonic effects are ruled out. Notably\, th
 is challenge arises prominently in materials containing hydrogen\, where t
 he substantial zero-point motion of protons leads to a breakdown of the ha
 rmonic approximation\, even at low temperatures. To address the incorporat
 ion of quantum and anharmonic effects in nuclei dynamics at non-perturbati
 ve level\, we introduce a variational method tailored for this purpose\, k
 nown as the stochastic self-consistent harmonic approximation (SSCHA) [1].
  \nIn this presentation\, I will outline this method and showcase examples
  demonstrating how its application can overcome the limitations of standar
 d approaches.\n\n[1] L. Monacelli\, R. Bianco\, L. Cherubini\, M. Calandra
 \, I. Errea\, and F. Mauri\, J. Phys.: Condens. Matter 33\, 363001 (2021)
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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