7th Annual OpenMolcas Developers' Workshop

Program

Wednesday, June 12

1:30p - Registration Begins
2:15p - Welcome from Laura Gagliardi
2:30p - Welcome from Ben Lynch
2:45p - Francesco Paesani (University of California, San Diego)Plenary Talk: Achieving Chemical Accuracy Through Many-Body Representations and Data-Driven Algorithms
3:25p - Michael Elgie (University of Alberta)Multiscale modeling framework: coupling molecular theory of solvation with quantum chemical methods
3:50p: break
4:10p - Don Truhlar (University of Minnesota)Introduction to Multi-Configuration Pair-Density Functional Theory
4:35p - Andrew Sand (Butler University)Application of Multiconfiguration Pair-Density Functional Theory to Reaction Barrier Heights and the Chemistry of Carbenes
5:00p - Thais Scott (University of Minnesota)Analytical Gradients for State-Average Multi-Configuration Pair-Density Functional Theory
5:25p - break
6:00p - Welcome Drink
7:30p - Dinner

Thursday, June 13

8:00a - Breakfast
9:00a - Mark Pederson (Department of Energy)Plenary Talk: Recovering Unitary Invariance in Orbital-Dependent Density Functional and Wavefunction Formulations: Applications to Magnetic Molecules
9:40a - Roland Lindh (Uppsala University)Circular Dichroism at the MS-CASPT2 level of theory
10:05a - Jesper Norell (Stockholm University)Multi-configurational Dyson orbitals applied to (surprisingly) accurate simulations of photo-electron spectroscopy
10:30a - break
10:50a - Ron Shepard (Argonne National Laboratory)The All Configuration Mean Energy (ACME) MCSCF Method
11:15a - Giovanni Li Manni (Max Planck Institute for Solid State Research)More Robust i-FCIQMC Dynamics and Density Matrices Sampling within the Stochastic-CASSCF Framework. Application to the Adiabatic Fe(II)-Porphyrin and the Chromium Dimer
11:40a - Matthew Hermes (University of Minnesota)Localized active-space self-consistent field method: a size-extensive MC-SCF approach based on real-space localization
12:05p - Lunch
1:40p - Anastassia Alexandrova (UCLA & CNSI)Plenary Talk: Dynamical bonding driving new type of mixed valency, phase transitions, Raman anomalies, and more, in samarium hexaboride
2:05p - Leon Freitag (ETH Zurich)State-average DMRG-SCF gradients and nonadiabatic couplings with QCMaquis and OpenMOLCAS
2:30p - Konstantinos Vogiatzis (University of Tennessee)Data-driven Acceleration of Iterative Solvers for Electronic Structure Theory Methods
2:55p - Poster Session
Jie Bao (University of Minnesota)Automatic Active Space Selection for Multiconfiguration Pair-Density Functional Theory
Samira Gholami (Bowling Green State University)Application of Molcas on the photochemistry of vision
Samer Gozem (Georgia State University)Electrostatic Tuning Maps and Average Protein Configurations: Strategies to Aid in Studying Flavoproteins
Jesper Norell (Stockholm University)Multi-configurational Dyson orbitals applied to (surprisingly) accurate simulations of photo-electron spectroscopy
Riffat Parveen (University of South Dakota)Computational studies for understanding the action of Nicole deoxygenase (Ni-ARD) through a biomimetic structural modeling
Saurabh K. Singh (University of Minnesota)Understanding Spin-Hamiltonian Parameters in [An(COT)2] (AnIII/IV = U, Np and Pu) Complexes: Insights from First Principle Calculations
Eva Vos (Autonomous University of Madrid)Methodological journey along the study of the mechanism of photolessions formation in thiosubstituted DNA
Han Wang (LBNL)Bug in spin-orbit coupling calculation with EJOB tag in RASSI module
4:00p - Discussion
6:00p - break
6:30p - Dinner & Group Activity

Friday, June 14

8:00a - Breakfast
8:30a - Denis Usvyat (Humboldt-Universität zu Berlin)Plenary Talk: Dynamic and static correlation in periodic systems: periodic and embedded models
9:10a - Jochen Autschbach (University at Buffalo, SUNY)X-ray absorption spectra calculations and excited state bonding analyses for actinide complexes
9:35a - Carlo Alberto Gaggioli (University of Minnesota)Multiconfigurational calculations on bimetallic decorated NU-1000 for C–H activation and comparison with DFT
10:00a - Markus Reiher (ETH Zurich)DMRG with QCMaquis in Molcas
10:25a - break
10:45a - Riddhish Pandharkar (University of Minnesota)Spin state ordering in metal-based compounds using the localized active space self-consistent field method
11:10a - Prachi Sharma (University of Minnesota)Density matrix renormalization group pair-density functional theory (DMRG-PDFT)
11:35p - Valera Veryazov (Lund University)Meanwhile in Lund: from development to applications
12:00p - Roland Lindh (Uppsala University)Closing Statement
12:15p - Box lunches available