Schedule for: 22w2262 - Mathematical challenges in computational chemistry: multiscale, multiconfigurational approaches, machine learning

Note: the Lecture rooms are available after 16:00.

Beverages and a small assortment of snacks are available in the lounge on a cash honour system.

A buffet breakfast is served daily between 7:00am and 9:00am in the Vistas Dining Room, the top floor of the Sally Borden Building. Note that BIRS does not pay for meals for 2-day workshops.

A brief introduction to BIRS with important logistical information, technology instruction, and opportunity for participants to ask questions.

What are our limitations in terms of sizes? What is the current spread in energies, time, distances? Can we connect to other scales - atomistic, nano? Mathematically accurate connections between equations. Quantum chemistry and force field simulations.

DMRG, GAS, QMC, MC-DFT…. Science we can achieve today. Expectations and reality (limitations). Mathematical challenges. Future development of quantum chemistry methods

A buffet lunch is served daily between 11:30am and 1:30pm in the Vistas Dining Room, the top floor of the Sally Borden Building. Note that BIRS does not pay for meals for 2-day workshops.

Meet in foyer of TCPL to participate in the BIRS group photo. The photograph will be taken outdoors, so dress appropriately for the weather. Please don't be late, or you might not be in the official group photo!

Machine learning in science. Big data. Unified file formats. Organizing research. Communications between computational codes. Where does it work? Automation in general. New mathematical algorithms. Experiences with mathematical libraries, compilers, hardware, etc

How does new hardware and software development influence quantum chemistry? Quantum computers, GPUs. Incremental improvements vs rewriting from scratch. How math can drive and speed up the development of computational chemistry. Where are we going? What we will be able to compute in 10 years.

A buffet dinner is served daily between 5:30pm and 7:30pm in the Vistas Dining Room, the top floor of the Sally Borden Building. Note that BIRS does not pay for meals for 2-day workshops.

2-day workshop participants are welcome to use BIRS facilities (TCPL) until 15:00 on Sunday, although participants are still required to checkout of the guest rooms by 11 M. There is no coffee break service on Sunday afternoon, but self-serve coffee and tea are always available in the 2nd floor lounge, Corbett Hall.