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SUMMARY:Quantum theory of electronic friction - Professor Rocco Martinazzo
 \, University of Milan
DTSTART:20230426T133000Z
DTEND:20230426T143000Z
UID:TALK193480@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Electronic friction is an important energy loss channel for at
 oms and molecules scattering off\, reacting\, or simply vibrating at metal
 lic surfaces. \nIt represents the first departure from the adiabatic appro
 ximation when a continuum of electronic states is available\, \nand it is 
 usually described by mixed classical-quantum approaches in which the nucle
 i evolve classically according to Langevin-type equations of motion\, \nth
 e electrons follow them adiabatically and their reaction is subsumed in a 
 coordinate-dependent electronic friction kernel [1]. \nHowever\, classical
  dynamics falls short when light atoms are involved\, which is also the si
 tuation 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 this talk\, I will present s
 ome recent developments that overcome these limitations. \nFirst\, I will 
 present a fully quantum theory of electronic friction at T=0 K [2]. The th
 eory relies on the exact factorization of the electronic-nuclear wavefunct
 ion [3] \nand describes the nuclear dynamics by means of a nonlinear Schr
 ödinger equation that generalises previously known Schrödinger-Langevin 
 equations [4] \nto coordinate-dependent\, tensorial friction kernel. The e
 lectronic bath\, on the other hand\, is entirely general and can be made o
 f independent or interacting electrons\, \npotentially in a strongly corre
 lated state. \nNext\, I will present a recent extension of the theory to f
 inite-temperature situations. This can obtained by framing the pure-state\
 , \nexactly factorised dynamics in a quantum hydrodynamic setting\, and th
 en generalising it to mixed states with the help of the momentum moments [
 5].\nTwo different\, limiting kinds of mixed-states appear to be relevant 
 for applications at finite temperatures and they will be discussed along w
 ith their quantum-classical limit.\n\n[1] M. Head-Gordon and J. C. Tully\,
  J. Chem. Phys. 103\, 10137 (1995)\; W. Dou\, G. Miao\, and J.E. Subotnik\
 , 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. B
 urghardt\, K. B. Møller and K. H. Hughes\, pp 391–421\, \n     in "Quan
 tum Dynamics of Complex Molecular Systems”\, Springer\, 2007
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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