Auxiliary-Field Quantum Monte Carlo

  • Organized by
  • Hao Shi, Ph.D.Flatiron Research Fellow, CCQ, Flatiron Institute
Date & Time

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 Participantsplus--large


    Garnet ChanCalTech
    Timothy BerkelbachUniversity of Chicago
    Andreas GruneisMax Planck
    Fengjie MaBeijing Normal University
    Miguel Morales-SilvaLawrence Livermore National Laboratory
    Mario MottaWilliam and Mary
    Gustavo ScuseriaRice University
    Sandeep SharmaUniversity of Colorado Boulder
    James SheeColumbia University
    Sandro SorellaSISSA
    Qiming SunCalTech
    Steve WhiteUC Irvine

    Other Participants

    David CeperleyUniversity of Illinois Urbana
    David ReichmanColumbia University
    Ettore VitaliCollege of William and Mary
    Brenda RubensteinBrown University
    Fionn MaloneLawrence Livermore National Laboratory
    Hongxia HaoBrown University
    Mingpu QinCollege of William and Mary
    Peter RosenbergCollege of William and Mary
  • Agendaplus--large

    Tuesday, February 13

    8:00 - 9:00 AM
    9:00 - 9:15 AMShiwei Zhang and Hao ShiWelcome and Introduction
    Morning Session
    9:15 - 10:00 AMMario MottaComputation of ground-state properties and forces in real materials: back-propagation technique with auxiliary-field quantum Monte Carlo
    10:00 - 10:45 AMJames SheeAccelerating AFQMC for Real Molecules and Materials - Recent Developments in Hardware and Algorithmic Optimization
    10:45 - 11:15 AMBreak
    11:15 - 12:00 PMFengjie MaEfficient AFQMC calculations in solids with downfolded Hamiltonians and multi-projectors pseudopotentials
    12:00 - 12:45 PMMiguel Morales-SilvaAuxiliary-Field Quantum Monte Carlo in the QMCPACK software package
    12:45 - 2:30 PMLunch, Discussion and Posters
    Afternoon Session
    2:30 - 3:15 PMQiming SunThe design of PySCF
    3:15 - 4:00 PMGroup Discussion: AFQMC Library Structure, Template
    4:00 - 4:30 PMBreak
    4:30 - 5:15 PMSandeep SharmaStochastic perturbation theory for linear and non-linearly parametrized wavefunctions
    5:15 - 6:00 PMGustavo ScuseriaMerging symmetry projection methods with coupled cluster theory

    Wednesday, February 14

    8:00 - 9:00 AM
    Morning Session
    9:00 - 9:45 AMSteven WhiteMultisliced Gausslet Bases for Electron Structure
    9:45 - 10:30 AMSandro SorellaThe shortcut to the thermodynamic limit by Projection auxiliary field Monte Carlo
    10:30 - 11:00 AMBreak
    11:00 - 11:45 AMGroup Discussion: Implementation Techniques, New Developments, and Challenges
    11:45 - 12:30 PMAndreas GrüneisEfficient low rank approximations and finite size corrections for periodic coupled cluster theories
    12:30 - 1:15 PMTim BerkelbachFast randomized iteration for quantum chemistry
    1:15 - 3:15 PMLunch and Discussion
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