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CATEGORIES:Lennard-Jones Centre
SUMMARY:The stochastic self-consistent harmonic approximat
ion (SSCHA): a non-perturbative method for incorp
orating quantum and anharmonic effects into nuclei
dynamics from first principles - Raffaello Bianco
\, University of Modena and Reggio Emilia
DTSTART;TZID=Europe/London:20240304T140000
DTEND;TZID=Europe/London:20240304T143000
UID:TALK212785AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/212785
DESCRIPTION:A comprehensive description of nuclei dynamics is
crucial for accurately modeling processes in conde
nsed matter physics\, spanning from thermodynamic
and structural properties to transport and superco
nductivity. While the harmonic approximation of io
nic fluctuations (noninteracting phonons)\, with n
uclei treated as classical particles\, serves as t
he fundamental approach to tackle the nuclei dynam
ics problem from first principles\, its validity i
s significantly compromised near structural phase
transitions or when ions undergo large oscillation
s. In such scenarios\, perturbative approaches to
include anharmonic effects are ruled out. Notably\
, this challenge arises prominently in materials c
ontaining hydrogen\, where the substantial zero-po
int motion of protons leads to a breakdown of the
harmonic approximation\, even at low temperatures.
To address the incorporation of quantum and anhar
monic effects in nuclei dynamics at non-perturbati
ve level\, we introduce a variational method tailo
red for this purpose\, known as the stochastic sel
f-consistent harmonic approximation (SSCHA) [1]. \
nIn this presentation\, I will outline this method
and showcase examples demonstrating how its appli
cation can overcome the limitations of standard ap
proaches.\n\n[1] L. Monacelli\, R. Bianco\, L. Che
rubini\, M. Calandra\, I. Errea\, and F. Mauri\, J
. Phys.: Condens. Matter 33\, 363001 (2021)
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaY
kM5VTZPZ3pYSHptUXlRSkppQT09
CONTACT:Kang Wang
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