International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics (MPQCP 2025)
- Focus:
- MPQCP (2025) is the sixth in a series of annual international workshops that bring together researchers interested in employing advanced computational techniques to advance chemistry and physics with special emphasis on few and many-body quantum systems. Relevant topics include, but are not limited to, supercomputing, numerical representations and algorithms, advanced software development, applications of AI, quantum computing, physical applications, and new theoretical formulations and models. This year, we will focus on recent developments of programs and algorithms in quantum chemistry, condensed matter physics, and particle/nuclear physics. The main goals for this workshop are to build international collaborations and to share, through multidisciplinary discussions, experience and expertise with special focus on software and numerical techniques.
- R-CCS International Symposium:
- This year's workshop will be held right before the 7th R-CCS International Symosium, also held in Kobe. We encourage participants to enjoy both events.
- Committee:
-
- Hideo Sekino (Institute for Advanced Computational Science, IACS, Stony Brook Univ.)
- Robert Harrison (Stony Brook Univ.)
- Takahito Nakajima (RIKEN R-CCS)
- William Dawson (RIKEN R-CCS)
- Muneaki Kamiya (Gifu University)
- Organizers:
- RIKEN Center for Computational Science (Computational Molecular Science Reseach Team).
- Support:
- Program for Promoting Research on the Supercomputer Fugaku and RIKEN Quantum.
- Date:
- January 21st - January 22nd, 2025.
- Venue:
- RIKEN Center for Computational Science
- Hotels Nearby
- Kobe Portpia Hotel, Ariston Hotel Kobe
- Registration Fee:
- Free
- Registration Deadline:
- January
10th17th (Friday). - Entrance Security Requirements:
- For foreign participants, please bring your passport or residence card. Domestic participants should bring a business card or student ID.
Program
January 21st (Tuesday)
| Time | Speaker |
|---|---|
| 09:00 - 09:30 | Registration |
| 09:30 - 09:40 | Opening Address |
| 09:40 - 10:05 | Erik Lötstedt - Simulation of laser-induced rovibronic dynamics of H2+ by a multiconfiguration method |
| 10:15 - 10:40 | Adrian Hurtado - Frequency-Dependent Response Properties at the Basis-set Limit Using Multiresolution Analysis |
| 10:50 - 11:00 | Coffee Break |
| 11:00 - 11:25 | Kazuyoshi Yoshimi (Online) - Advancing Software Usability for Materials Design on Large-Scale Computers |
| 11:35 - 12:00 | Hiroki Uratani - Fragmentation-based approaches to large-scale nonadiabatic molecular dynamics and real-time electron dynamics |
| 12:10 - 12:35 | Ayako Nakata (Online) - Analysis of electronic structures in large systems by CONQUEST and machine learning |
| 12:45 - 13:45 | Lunch Break |
| 13:45 - 14:25 | Keynote: David Williams Young - Pushing Chemistry Boundaries with Quantum and High-Performance Computing |
| 14:35 - 15:00 | Himadri Pathak - A High-Performance Tensor Library for the Next Generation of Computing |
| 15:00 - 15:10 | Coffee Break |
| 15:10 - 15:25 | Youhei Yamaji - Numerical Spectroscopy for Correlated Quantum Materials |
| 15:35 - 16:00 | Tsuyoshi Okubo - Tensor Network for Methods for Quantum Many-Body Problems |
| 16:10 - 16:35 | Tomonori Shirakawa - High-Performance Computing to Support the Application of Quantum Computers for Quantum Many-Body Problems |
| 16:45 - 17:10 | Tomi Ohtsuki - Simulating disordered Hermitian and non-Hermitian quantum systems |
| 17:20 - 17:30 | Wrap Up |
January 22nd (Wednesday)
| Time | Speaker |
|---|---|
| 09:30 - 09:50 | Registration |
| 09:50 - 10:00 | Logistic Reminders |
| 10:00 - 10:25 | Sergei Manzhos - Machine learning for large(r) scale materials modeling: simple's the best |
| 10:35 - 11:00 | Bo Thomsen - Extending the computational limits of path integral methods with the SL-PIHMC-MIX method and Machine Learned Potentials |
| 11:10 - 11:20 | Coffee Break |
| 11:20 - 11:45 | Atsushi Togo - Supporting Computational Science through spglib and phonopy: Development Insights |
| 11:55 - 12:20 | Wei Ren - Ferroelectric and mulitferroic materials design from first principles computations |
| 12:30 - 13:30 | Lunch Break |
| 13:30 - 13:55 | Dmitri Fedorov - Quantum-chemical analyses of interactions using massively parallel fragment-based calculations |
| 14:05 - 14:30 | Atsushi Tokuhisa - Elucidation of the intermediate biomolecular states of the SARS-CoV-2 Spike Protein Using the CryoMDM Method |
| 14:40 - 15:05 | (TBD) |
| 15:15 - 15:25 | Coffee Break |
| 15:25 - 15:50 | Takashi Nakatsukasa - Structure of neutron-star crust: Inhomogeneous matters and superfluid neutrons |
| 16:00 - 16:25 | Tomomi Shimazaki - Theoretical Study on Dielectric-Dependent Density Functional Theory (DFT) method and Theoretical Analysis on Molecular Passivation for Lead-free Perovskite Solar Cell Materials |
| 16:35 - 17:00 | Tomoyuki Hamada - First Principles Calculation of Absorbance of Graphene |
| 17:00 - 17:10 | Closing Remarks |
Registration
To register, please fill out the Google registration form.
Contact
e-mail: nakajima [at] riken [dot] jp