Quantum Chemistry Workshop

Workshop

When

November 20, 2017
All Day
November 21, 2017
All Day

A select group of theoretical chemists will join CCQ staff and local scientists in exploring existing methods and future directions in theoretical quantum chemistry. The workshop will focus both on achieving chemical accuracy for larger and more strongly correlated quantum systems and on defining methods for identifying can calculating dynamical responses and reaction pathways.

Open to CCQ members and, due to space limitations, to others by invitation only.

Invited Participants


Robert Anderson	Kings College London
Alán Aspuru Guzik	Harvard University
Victor Batista	Yale University
Tim Berkelbach	University of Chicago
George Booth	Kings College London
David Ceperley	University of Illinois/ Flatiron Institute CCQ
Garnet Chan	CalTech
Xi Chen	CCQ
Martin Claassen	CCQ
Antoine Georges	CCQ
Alexandru Georgescu	CCQ
Thomas Henderson	Rice University
Gabi Kotliar	Rutgers/ Flatiron Institute CCQ
Peter Lunts	CCQ
Jarrod McLean	Lawrence Berkeley National Laboratory (LBL)
Andy Millis	CCQ
Mario Motta	CalTech
David Reichman	Columbia University
Angel Rubio	Flatiron Institute CCQ/ MPSD Hamburg
Gustavo Scuseria	Rice University
James Shee	Columbia University
Hao Shi	CCQ
Miles Stoudenmire	CCQ
Daniel Tabor	Harvard University
Tyler Takeshita	UC Berkeley
Cyrus Umrigar	Cornell University
Pablo Videla	Yale University
Steven White	UC Irvine
Dominika Zgid	University of Michigan
Shiwei Zhang	College of William and Mary

Agenda

Monday, November 20

8:00 – 9:00 AM	Breakfast
9:00 – 9:15 AM	Antoine Georges, Andy Millis, Angel Rubio	Welcome and Introduction
Morning Session	Challenges in QC: a modern perspective
9:15 – 10:00 AM	Garnet Chan	Modern directions in quantum chemistry
10:00 – 10:45 AM	Alan Aspuru-Guzik	Five grand challenges for the practitioners of computer simulation for the twenty-first century
10:45 – 11:15 AM	Break
11:15 – 12:00 PM	Gustavo Scuseria	Challenges and New Directions in Quantum Chemistry
12:00 – 12:45 PM	Jarrold McLean	Quantum computation for chemistry and materials
12:45 – 2:30 PM	Lunch, Discussion and Posters
Afternoon Session	Quantum Chemistry view on strongly correlated systems
2:30 – 3:15 PM	Tim Berkelbach	Electronic excitations in the condensed phase
3:15 – 4:00 PM	George Booth	Data-driven wavefunctions and a description of extensive strong correlation
4:00 – 4:30 PM	Break
4:30 – 5:15 PM	Dominika Zgid	Can Green’s function embedding methods alleviate some of the current challenges in quantum chemistry?
5:15 – 6:00 PM	Round Table	Quantum Chemistry and strongly correlated systems: connections to materials science
6:30 PM and on	Dinner	Park Avenue Autumn; 360 Park Ave. South

Tuesday, November 21

8:00 – 9:00 AM	Breakfast
Morning Session	Methodological Developments in Quantum Chemistry
9:00 – 9:45 AM	Shiwei Zhang	Quantum chemistry from an auxiliary-field perspective
9:45 – 10:30 AM	Victor Batista	Tensor train algorithms for quantum dynamics simulations of excited statenonadiabatic processes, quantum control and electronic friction
10:30 – 11:00 AM	Break
11:00 – 11:45 AM	Cyrus Umrigar	Semistochastic Heat-bath Configuration Interaction Method
11:45 – 12:30 PM	Steve White	Improving quantum chemistry DMRG with more local bases
12:30 – 1:15 PM	David Reichman	Theory of the photophysical properties of hybrid perovskite materials
1:15 – 3:15 PM	Lunch and Discussion