Program

Reported time is CET. A desktop is available at the conference room, where every speaker may upload Their PDF/PPT 15 minutes before the beginning of Their designated session.

Wednesday June 14

  • 09:30 - 10:50

    Check-in

  • 10.30 - 11.00

    Coffee and opening

    Marco Garavelli

Morning session

  • 11:00 - 11:30

    Invited Talk

    M. G. Delcey
  • 11:30 - 12:30

    Contributed Talks (3 x 20 min.)

    • I. Fdez. Galvan: A diabatic model for conical intersection optimizations
    • S. Battaglia: The shape of CASPT2 conical intersections
    • L.M. Frutos (online): Mechanical control of photochemical processes: computational strategies and tools

    Chair: G. Li Manni

  • 12:30 - 14:00

    Welcome Lunch

Afternoon session

  • 14:00 - 14:30

    Invited Talk

    G. Cerullo
  • 14:30 - 15:30

    Contributed Talks (3 x 20 min.)

    • R. E. Daoud: Assessing Coulomb Interactions in Molecular Aggregates: example applications of Frenkel’s model
    • L. Cupellini: Multiscale Quantum Mechanical Modeling of Light-Harvesting Complexes
    • S. Alessandrini: Explicit Correlated F12 Composite Schemes for Noncovalent Systems: Interaction Energy and Geometry

    Chair: I. Conti

  • 15:30 - 16:00

    Coffee Break

  • 16:00 - 19:00

    Flash Talks (13 x 3 min.) & Poster Session

Thursday June 15

Morning session

  • 09:00 - 09:30

    Invited Talk

    P. O. Dral
  • 09:30 - 10:30

    Contributed Talks (3 x 20 min.)

    • V. Veryazov: Polishing the foundation of [Open]Molcas infrastructure
    • D. De Chavez: Correcting One-Centered Two-Electron Integrals in Inner Projection based Integral Approximations
    • M.-B. Lepetit: Computing low energy excitations in strongly correlated system: RelaxSE

    Chair: S. Coriani

  • 10:30 - 11:00

    Coffee Break

  • 11:00 - 11:30

    Invited Talk

    P. Altoè , P. Masera
  • 11:30 - 12:30

    Contributed Talks (3 x 20 min.)

    • F. Fasulo: Unveiling Singlet Oxygen Release at Lithium Peroxide Interface
    • J. Staab: Spin-phonon coupling calculations in crystalline molecular magnetic materials
    • M. Huix-Rotllant: Efficient ab initio electrostatic embedding QM/MM method in periodic boundary conditions

    Chair: A. Nenov

  • 12:30 - 14:15

    Lunch Break

Afternoon session

  • 14:15 - 15:30

    Discussion

    Chair: M. Garavelli

Activities

Friday June 16

Morning session

  • 09:00 - 09:30

    Invited Talk

    K. Pernal
  • 09:30 - 10:30

    Contributed Talks (3 x 20 min.)

    • F. Plasser: Detecting ionic states in CASSCF calculations
    • G. Li Manni: Multi-Reference Tools in OpenMolcas to Study Poly-Nuclear Transition Metal Clusters
    • F. Aleotti: Accurate CASPT2 dynamics with analytical gradients: tracking ultrafast S2 deactivation in acetylacetone

    Chair: I. Fdez. Galvan

  • 10:30 - 11:00

    Coffee Break

  • 11:00 - 11:30

    Invited Talk

    A. F. Izmaylov
  • 11:30 - 12:30

    Contributed Talks (3 x 20 min.)

    • M. Mörchen: Autonomous Active Space Calculations through AutoCAS
    • A. A. Safari : Towards a FCIQMC implementation of Complete Active Space Second Order Perturbation Theory
    • O. Weser: Exploiting locality in FCIQMC for fast excitation generation

    Chair: R. Lindh

  • 12:30 - 14:00

    Lunch Break

Afternoon session

  • 14:00 - 14:30

    Invited Talk

    K. Bravaya (online)
  • 14:30 - 15:30

    Contributed Talks (3 x 20 min.)

    • S. Ghosh (online): Performance of Multireference Wave Function and Density Functional Theories for K-Edge X-Ray Absorption Spectra of Solvated Transition Metal Ions
    • S. Coriani : Correlated methods for local and ultrafast processes, also involving the electronic continuum - From X-ray absorption to esonant Auger-Meitner
    • M. Lundberg: Efficient excited-state algorithms used to simulate x-ray probes of coherent structural dynamics in iron photocatalyst

    Chair: F. Plasser

  • 15:30 - 15:45

    Concluding Notes

    Roland Lindh
  • 15:45 - 16:15

    Goodbye Coffee Break