Program


Program

 

The  Program Details are now available.

Introductory slides (PDF) are also available to have relevant links and  other pieces of information available at one glance! 

Talks of 35 minutes and 25 minutes have been arranged. All participants, including all speakers, are welcome to bring a poster for discussions. All posters will be virtually on display throughout the conference. Live discussions will be possible in a reserved virtual room during the time dedicated to poster presentations. For planning purposes, we advise to proceed to the virtual check-in as early as 13:30 (Berlin time) on Tuesday 16, 2020. Check-in will include a quick testing of audio/video/ and file sharing (only for speakers) capabilities.
During your free time (coffee/lunch break), participants will have the opportunity to scroll through the list of posters prepared for the event. Participants are invited to suggest one or two poster (give author name by Chat). Selected poster authors will have the chance to give "Flash Presentations" (~5 min) in a dedicated virtual room during poster presentation time slot.

 

CEDT (Central European Summer Time) UTC+2       EDT (Eastern Daylight Time) UTC-4       CST (China Standard Time) UTC+8

Here the direct link to  Valera group event.



Tuesday June 16, 2020

  CEDT 13:30                   EDT 07:30                    CST 19:30
  Check-in

  CEDT 14:35                   EDT 08:35                    CST 20:35
  Opening

  CEDT 15:00                   EDT 9:00                      CST 21:00
  Francesco Segatta      video
  University of Bologna
  Simulation of X-ray linear and non-linear spectroscopy with OpenMolcas

  CEDT 15:25                   EDT 9:25                      CST 21:25
  Cristina E. González-Espinoza      video
  University of Geneva
  New tools for frozen density embedding theory methods

  CEDT 15:50                   EDT 9:50                      CST 21:50
  Stefano Battaglia      video
  Uppsala University
  Extended dynamically weighted CASPT2

  CEDT 16:15                   EDT 10:15                    CST 22:15
  Francesco Aquilante      video
  THEOS - Theory and Simulation of Materials
  One and not-the-same: A materials science point of view on OpenMolcas

  CEDT 16:40                   EDT 10:40                    CST 22:40
  Coffee break

  CEDT 17:05                   EDT 11:05                    CST 23:05
  Ali Alavi     video
  Max Planck Institute for Solid State Research
  Recent developments in the FCIQMC method and the NECI code

  CEDT 17:40                   EDT 11:40                    CST 23:40
  Filippo Spiga      videopresentation
  NVIDIA
  Accelerate science innovation via NVIDIA A100 and NVIDIA HPC SDK

  CEDT 18:15                   EDT 12:15                    CST 00:15
  Todd Martínez      video
  Stanford University
  First Principles Molecular Dynamics and GPUs: Progress so far and speculation on the future of
  theoretical chemistry

 

  Wednesday June 17, 2020

  CEDT 09:50                   EDT 03:50                    CST 15:50
  Vera Krewald      video
  TU Darmstadt
  Orbital entanglement analysis of magnetically coupled transition metal complexes

  CEDT 10:25                   EDT 04:25                    CST 16:25
  Jeppe Olsen      video
  University of Aarhus
  Wave functions using several sets of optimized orbitals with applications to transition metal dimers

  CEDT 11:00                   EDT 05:00                    CST 17:00
  Coffee break

  CEDT 11:25                   EDT 05:25                    CST 17:25
  Daniel Kats      video
  Max Planck Institute for Solid State Research
  Internal and external synergy: Corrected coupled cluster

  CEDT 11:50                   EDT 05:50                    CST 17:50
  Laura M. Pedraza-Gonzáles      video
  University of Siena
  a-ARM: Automatic Rhodopsin Modeling with chromophore cavity generation, ionization state selection,
  and external counterion placement

  CEDT 15:15                   EDT 06:15                    CST 18:15
  Saurabh Kumar Singh      video
  Indian Instiute of Technology Hyderabad
  Modeling magnetic properties of actinide molecular complexes

  CEDT 12:40                   EDT 06:40                    CST 18:40
  Lunch break

  CEDT 14:10                   EDT 08:10                    CST 20:10
  Valera group event

  CEDT 16:15                   EDT 10:15                    CST 22:15
  Coffee break

  CEDT 16:40                   EDT 10:40                    CST 22:40
  Werner Dobrautz       video
  Max Planck Institute for Solid State Research
  Spin-free stochastic CASSCF in OpenMolcas via GUGA-FCIQMC applied to exchange-coupled polynuclear
  spin systems

  CEDT 17:05                   EDT 11:05                    CST 23:05
  Markus Reiher      video is unavailable for technical reasons
  ETH Zurich
  Update on DMRG related projects with QCMaquis

  CEDT 17:40                   EDT 11:40                    CST 23:40
  Sandeep Sharma      video
  University of Colorado, Boulder
  Cheap multireference methods

  CEDT 18:15                   EDT 12:15                    CST 00:15
  Laura Gagliardi
  University of Minnesota
  Open discussion on the future directions of OpenMolcas
  "Moving forward with electronic structure theory codes: Fortran, C or Python?"

 

  Thursday June 18, 2020

  CEDT 09:50                   EDT 03:50                    CST 15:50
  Claudia Filippi      video
  University of Twente
  "Exciting" developments in Quantum Monte Carlo

  CEDT 10:25                   EDT 04:25                    CST 16:25
  Peter Knowles      video
  Cardiff University
  Coupled Cluster Theory and Full Configuration Interaction for electrons, photons and vibrations

  CEDT 11:00                   EDT 05:00                    CST 17:00
  Coffee break

  CEDT 11:25                   EDT 05:25                    CST 17:25
  Patrick Zobel      video
  University of Vienna
  The IPEA Dilemma in CASPT2

  CEDT 11:50                   EDT 05:50                    CST 17:50
  Miquel Huix-Rotllant      video
  Aix-Marseille University
  Analytic Hessian of the QM/MM electrostatic potential fitting method

  CEDT 12:15                   EDT 06:15                    CST 18:15
  Luca De Vico      video
  University of Siena
  Keep on "pushing the envelope": Excitonic coupling for bacteriochlorophyll dimers

  CEDT 12:40                   EDT 06:40                    CST 18:40
  Lunch break

  CEDT 14:10                   EDT 08:10                    CST 20:10
  Oskar Weser      video
  Max Planck Institute for Solid State Research
  Stochastic GASSCF and Fe porphyrin

  CEDT 1435                    EDT 08:35                    CST 20:35
  Coen de Graaf      video
  ICREA & Universitat Rovira i Vírgili
  Non-orthogonal configuration interaction in GronOR interfaced to OpenMolcas

  CEDT 15:00                   EDT 09:00                    CST 21:00
  Valera Veryazov      video
  Lund University
  Fiddling with density matrix norms

  CEDT 15:25                   EDT 09:25                    CST 21:25
  Gerardo Raggi      video
  Uppsala University
  Machine learning in OpenMolcas

  CEDT 15:50                   EDT 09:50                    CST 21:50
  Coffee break

  CEDT 16:15                   EDT 10:15                    CST 22:15
  Leon Freitag      video
  University of Vienna
  QCMaquis in OpenMOLCAS: New interface and a photodissociation study of a Pt(IV) complex

  CEDT 16:40                   EDT 10:40                    CST 22:40
  Giovanni Li Manni      video
  Max Planck Institute for Solid State Research
  Resolution of the low-energy states in spin-exchange coupled transition metal cubanes: The Fe(III)4S4 test  case

  CEDT 17:05–18:15         EDT 11:05–12:15          CST 23:05–00:15
  Poster Presentations

 

  Friday June 19, 2020

  CEDT 09:50                   EDT 03:50                    CST 15:50
  Markus Oppel      video
  University of Vienna
  Porting OpenMolcas onto NEC's SX-Aurora Vector Engine

  CEDT 10:25                   EDT 04:25                    CST 16:25
  Daniel Roca-Sanjuán      video is unavailable for technical reasons
  Institut de Ciéncia Molecular (Universitat de València)
  On the determination of molar absorptivities in condensed phases with multiconfigurational quantum chemistry

  CEDT 11:00                   EDT 05:00                    CST 17:00
  Coffee break

  CEDT 11:25                   EDT 05:25                    CST 17:25
  Artur Nenov
  University of Bologna
  Simulation of UV-Vis non-linear spectroscopy with OpenMolcas

  CEDT 11:50                   EDT 05:50                    CST 17:50
  Felix Plasser      video is unavailable for technical reasons
  Loughborough University
  Wavefunction analysis in OpenMolcas – new developments

  CEDT 12:15                   EDT 06:15                    CST 18:15
  Roland Lindh      video
  Uppsala University
  Restricted variance molecular structure optimizations

  CEDT 12:40                   EDT 06:40                    CST 18:40
  Closing

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