Auxiliary-Field Quantum Monte Carlo

Workshop

When

February 13, 2018
All Day
February 14, 2018
All Day

Auxiliary-Field Quantum Monte Carlo Computation Workshop

The workshop aims to establish a core community of AFQMC practitioners and to advance the development of the AFQMC codes needed for ab initio simulations of real materials by presenting and discussing the latest algorithmic advances from condensed matter physics, quantum chemistry, and ultracold atoms, and linking these to specific plans for code and library development. We hope the workshop will lead to roadmaps for the development of AFQMC and its integration with activities at the CCQ.

Invited Participants

Speakers

Garnet Chan	CalTech
Timothy Berkelbach	University of Chicago
Andreas Gruneis	Max Planck
Fengjie Ma	Beijing Normal University
Miguel Morales-Silva	Lawrence Livermore National Laboratory
Mario Motta	William and Mary
Gustavo Scuseria	Rice University
Sandeep Sharma	University of Colorado Boulder
James Shee	Columbia University
Sandro Sorella	SISSA
Qiming Sun	CalTech
Steve White	UC Irvine

Other Participants

David Ceperley	University of Illinois Urbana
David Reichman	Columbia University
Ettore Vitali	College of William and Mary
Brenda Rubenstein	Brown University
Fionn Malone	Lawrence Livermore National Laboratory
Hongxia Hao	Brown University
Mingpu Qin	College of William and Mary
Peter Rosenberg	College of William and Mary

Agenda

Tuesday, February 13

8:00 – 9:00 AM	Breakfast
9:00 – 9:15 AM	Shiwei Zhang and Hao Shi	Welcome and Introduction
Morning Session
9:15 – 10:00 AM	Mario Motta	Computation of ground-state properties and forces in real materials: back-propagation technique with auxiliary-field quantum Monte Carlo
10:00 – 10:45 AM	James Shee	Accelerating AFQMC for Real Molecules and Materials – Recent Developments in Hardware and Algorithmic Optimization
10:45 – 11:15 AM	Break
11:15 – 12:00 PM	Fengjie Ma	Efficient AFQMC calculations in solids with downfolded Hamiltonians and multi-projectors pseudopotentials
12:00 – 12:45 PM	Miguel Morales-Silva	Auxiliary-Field Quantum Monte Carlo in the QMCPACK software package
12:45 – 2:30 PM	Lunch, Discussion and Posters
Afternoon Session
2:30 – 3:15 PM	Qiming Sun	The design of PySCF
3:15 – 4:00 PM	Group Discussion: AFQMC Library Structure, Template
4:00 – 4:30 PM	Break
4:30 – 5:15 PM	Sandeep Sharma	Stochastic perturbation theory for linear and non-linearly parametrized wavefunctions
5:15 – 6:00 PM	Gustavo Scuseria	Merging symmetry projection methods with coupled cluster theory

Wednesday, February 14

8:00 – 9:00 AM	Breakfast
Morning Session
9:00 – 9:45 AM	Steven White	Multisliced Gausslet Bases for Electron Structure
9:45 – 10:30 AM	Sandro Sorella	The shortcut to the thermodynamic limit by Projection auxiliary field Monte Carlo
10:30 – 11:00 AM	Break
11:00 – 11:45 AM	Group Discussion: Implementation Techniques, New Developments, and Challenges
11:45 – 12:30 PM	Andreas Grüneis	Efficient low rank approximations and finite size corrections for periodic coupled cluster theories
12:30 – 1:15 PM	Tim Berkelbach	Fast randomized iteration for quantum chemistry
1:15 – 3:15 PM	Lunch and Discussion