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SUMMARY:Summer School: Frontiers in Ab Initio Quantum Molecular Dynamics  
 (CECAM Flagship School)
DTSTART:20260725T000000Z
DTEND:20260729T090000Z
DTSTAMP:20260514T195200Z
UID:indico-event-51@indico.pku.edu.cn
DESCRIPTION:Speakers: Daniel Escudero (KU Leuven)\, Eberhard K. U. Gross (
 Hebrew University of Jerusalem)\, Jian Liu (Peking University)\n\nIntroduc
 tion\nReliable simulations or predictions of dynamic\, spectroscopic\, and
  thermodynamic properties of real systems that contain light atoms\, where
  nuclear quantum effects are important at low or room temperatures\, prese
 nt challenging frontiers in both quantum molecular dynamics and electronic
  structure theory.\nState-of-the-art wavefunction-based approaches\, and D
 FT with accurate functionals faithfully and efficiently help yield the sin
 gle (ground) electronic state potential energy surface or force field.  R
 ecent advances in excited-state electronic structure theory can reliably d
 escribe multiple electronic states and nonadiabatic couplings/spin–orbit
  couplings between different states. When the time scales of electronic an
 d nuclear dynamics are separable\, modern semiclassical dynamics\, phase s
 pace quantum dynamics\, path integral-based methods\, or time-dependent ba
 sis set methods provide practical tools for studying the vibrational spect
 rum\, thermal reaction rate\, vibrational energy relaxation rate\, thermal
  conductivity\, isobaric heat capacity\, thermal expansion coefficient\, i
 sothermal compressibility\, and so forth. On the other hand\, in many ligh
 t-driven\, intersystem crossing\, or electron/charge/spin transfer process
 es in chemical\, biological\, or materials systems\, electronic motion and
  nuclear motion can be strongly coupled\, and nonadiabatic transitions pla
 y an important role. Significant progress has been made in the field of no
 nadiabatic dynamics\, including quantum phase-space methods\, symmetrical 
 quasi-classical dynamics with the mapping Hamiltonian model\, surface hopp
 ing\, exact factorization\, real-time path-integral methods (e.g. SMatPI)\
 , and multiconfiguration-based dynamics approaches (multiple spawning\, mu
 ltiple cloning\, multi-configuration Ehrenfest\, MCTDH\, etc.) for studyin
 g the electronic population and coherence\, time-resolved spectroscopy\, c
 arrier mobility\, nonadiabatic reaction rate\, and other properties in lar
 ge systems in gas phase and condensed phase.   \nDespite the aforementio
 ned advances in the context of ab initio quantum molecular dynamics\, it r
 emains challenging to economically generate the accurate description of co
 nical intersections\, spin-orbit couplings\, and long time nonequilibrium 
 dynamics in complex systems with multiple scales in space and time. The ef
 ficient integration of electronic structure and quantum dynamics for large
 r systems involves scalable strategies\, such as automatically adaptive ti
 me-step\, quantum embedding\, fragmentation-based techniques\, enhanced sa
 mpling approaches for consistent initial condition sampling as well as for
  faithful observable evaluation\, and robust artificial intelligence (AI) 
 methods with rational design.\nThe summer school will bring together exper
 ts in electronic structure theory/force field\, (quantum) molecular dynami
 cs\, spectroscopy\, AI for science\, and CPU/GPU-based software developmen
 t in order to promote the synergy between these frontiers of theoretical c
 hemistry. If successful\, it may open a new avenue for collaborative resea
 rch for the next generation of ab initio quantum molecular dynamics.   \
 nThe summer school is also a CECAM Flagship School in the Beijing node.  
 Please check the CECAM webpage of this summer school: https://www.cecam.or
 g/workshop-details/frontiers-in-ab-initio-quantum-molecular-dynamics-1503\
 nSpecial topics on "Relativistic Effects and Strong Correlation" and their
  influence on dynamics and thermodynamics will be covered.\nA welcome rece
 ption will be held on the evening of July 24.  The summer school will tak
 e place from July 25 to 29.  We look forward to seeing you in Beijing!\n\
 n \n\nhttps://indico.pku.edu.cn/event/51/
LOCATION:Xiao Lun Lecture Hall (College of Chemistry and Molecular Enginee
 ring\, Peking University)
URL:https://indico.pku.edu.cn/event/51/
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