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CATEGORIES:Theory - Chemistry Research Interest Group
SUMMARY:Quantum theory of electronic friction - Professor
Rocco Martinazzo\, University of Milan
DTSTART;TZID=Europe/London:20230426T143000
DTEND;TZID=Europe/London:20230426T153000
UID:TALK193480AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/193480
DESCRIPTION:Electronic friction is an important energy loss ch
annel for atoms and molecules scattering off\, rea
cting\, or simply vibrating at metallic surfaces.
\nIt represents the first departure from the adiab
atic approximation when a continuum of electronic
states is available\, \nand it is usually describe
d by mixed classical-quantum approaches in which t
he nuclei evolve classically according to Langevin
-type equations of motion\, \nthe electrons follow
them adiabatically and their reaction is subsumed
in a coordinate-dependent electronic friction ker
nel [1]. \nHowever\, classical dynamics falls shor
t when light atoms are involved\, which is also th
e situation where electronic friction becomes the
dominant dissipation channel.\nIn fact\, it is not
even clear how to include electronic friction in
a fully quantum setting for the dynamics.\n\nIn th
is talk\, I will present some recent developments
that overcome these limitations. \nFirst\, I will
present a fully quantum theory of electronic frict
ion at T=0 K [2]. The theory relies on the exact f
actorization of the electronic-nuclear wavefunctio
n [3] \nand describes the nuclear dynamics by mean
s of a nonlinear Schrödinger equation that general
ises previously known Schrödinger-Langevin equatio
ns [4] \nto coordinate-dependent\, tensorial frict
ion kernel. The electronic bath\, on the other han
d\, is entirely general and can be made of indepen
dent or interacting electrons\, \npotentially in a
strongly correlated state. \nNext\, I will presen
t a recent extension of the theory to finite-tempe
rature situations. This can obtained by framing th
e pure-state\, \nexactly factorised dynamics in a
quantum hydrodynamic setting\, and then generalisi
ng it to mixed states with the help of the momentu
m moments [5].\nTwo different\, limiting kinds of
mixed-states appear to be relevant for application
s at finite temperatures and they will be discusse
d along with their quantum-classical limit.\n\n[1]
M. Head-Gordon and J. C. Tully\, J. Chem. Phys. 1
03\, 10137 (1995)\; W. Dou\, G. Miao\, and J.E. Su
botnik\, Phys. Rev. Lett. 119\, 046001 (2017)\n[2]
R. Martinazzo and I. Burghardt\, Phys. Rev. Lett.
128\, 206002 (2022)\; Phys. Rev. A 105\, 052215 (
2022) \n[3] A. Abedi\, N. T. Maitra\, and E. K. U.
Gross\, Phys. Rev. Lett. 105\, 123002 (2010).\n[4
] M. D. Kostin\, J. Chem. Phys. 57\, 3589 (1972).\
n[5] I. Burghardt\, L.S. Cederbaum\, J. Chem. Phys
. 115\, 10303 (2001)\; I. Burghardt\, K. B. Møller
and K. H. Hughes\, pp 391–421\, \n in "Quantu
m Dynamics of Complex Molecular Systems”\, Springe
r\, 2007
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department
of Chemistry
CONTACT:Lisa Masters
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