QMC in the Next Decade

  • Organized by
  • Shiwei Zhang, Ph.D.Senior Research Scientist/Group Leader, CCQ, Flatiron Institute
  • Miguel Morales, Ph.D.Research Scientist, CCQ, Flatiron Institute
Date & Time


QMC in the next decade — algorithms and softwares” is a small workshop that aims to provide an opportunity for the broad community to reconnect after the long interruption of covid. The workshop will discuss state of the art in QMC from a variety of application areas (condensed matter including both models and real materials, quantum chemistry, cold atoms, nuclear physics) and different algorithmic flavors. Through talks, posters by CCQ and outside participants, and informal discussions, the workshop will facilitate the exchange of ideas among QMC developers and practitioners, discuss future directions, explore opportunities, and stimulate collaborations.

  • Participantsplus--large
    Yoram AlhassidYale University
    Fakher AssaadUniversity of Wurzberg
    Federico BeccaUniversity of Trieste
    Joe CarlsonLos Alamos National Lab
    Michele CasulaCNRS
    David CeperleyUniversity of Illinois Urbana-Champaign
    Bryan ClarkUniversity of Illinois Urbana-Champaign
    Yuan-Yao HeNorthwest University/China
    Markus HolzmanUniversity of Grenoble
    Masatoshi ImadaUniversity of Tokyo/Waseda Research Institute
    Paul KentOak Ridge National Laboratory
    Ankit MahajanUniversity of Colorado Boulder
    Lubos MitasNorth Carolina State University
    Olivier ParcolletCCQ
    Nikolai ProkofievUniversity of Massachusetts Amherst
    Fernando ReboredoOak Ridge National Laboratory
    Brenda RubensteinBrown University
    Anders SandvickBoston University
    Sandeep SharmaUniversity of Colorado Boulder
    James SheeUniversity of California, Berkeley
    Cyrus UmrigarCornell University
    Lucas WagnerUniversity of Illinois Urbana-Champaign
  • Agendaplus--large

    Tuesday, Sept. 20

    8:00 - 9:00 AMBreakfast
    9:00 - 9:45 AM (45)David Ceperley (University of Illinois)Prospects for Continuum Quantum Monte Carlo
    9:45 - 10:30 AM (45)Lubos Mitas (North Carolina State University)Real-space electronic structure QMC: progress and prospects
    10:30 - 11:00 AM (30)Break
    11:00 - 11:45 AM (45)James Shee (Berkeley)Phaseless auxiliary-field quantum Monte Carlo beyond small-molecule, main-group chemistry
    11:45 - 12:30 PM (45) Sandeep Sharma (University of Colorado)Low scaling algorithms for AFQMC
    12:30 - 2:30 PM (2hr)Lunch
    2:30- 4:00 PM (1hr 30min)Posters/Discussion
    4:00- 4:30 PM (30)Break
    4:30- 5:15 PM (45)Michele Casula (CNRS)Structural properties and phase transitions of hydrogen and hydrogen-rich compounds by quantum Monte Carlo
    5:15- 6:00 PM (45)Nikolai Prokofiev (Umass Amherst)Fermionic Sign Problem: an exaggerated myth
    6:30- 8:30Dinner out at Restaurant

    Wednesday, Sept. 21

    8:00 - 9:00 AM Breakfast
    9:00 - 9:45 AM (45) Masatoshi Imada (University of Tokyo)Variational Quantum Monte Carlo and Beyond
    9:45 - 10:30 AM (45)Bryan Clark (University of Illinois)Simulating Fermions Accurately using Variational Monte Carlo with configuration dependent Slater Determinants
    10:30 - 11:00 AM (30)Break
    11:00 - 11:45 AM (45)Federico Becca (University of Trieste)Variational wave functions for spin models with anisotropic-exchange couplings or spin-phonon coupling
    11:45 - 12:30 PM (45) Lucas Wagner (University of Illinois)Prospects for learning emergent physics from quantum Monte Carlo
    12:30 - 2:30 PM (2hr)Lunch
    2:30- 4:00 PM (1hr 30min)Discussion
    4:00- 4:30 PM (30)Break
    4:30- 5:15 PM (45)Fakher Assaad (University of Wurzberg)The Algorithms for Lattice Fermions (ALF) Library
    5:15- 6:00 PM (45)Anders Sandvick (Boston University)Progress on analytic continuation of quantum Monte Carlo data
    6:15- 8:30Reception on the roof/Dinner on 2nd floor

    Thursday, Sept. 22

    8:00 - 9:00 AM Breakfast
    9:00 - 9:45 AM (45) Joe Carlson (LANL)Real Time Dynamics in Neutrino and Electron Scattering from Nuclei
    9:45 - 10:30 AM (45)Olivier Parcollet (CCQ)Real Time Diagrammatic QMC
    10:30 - 11:00 AM (30)Break
    11:00 - 11:45 AM (45)Yoram Alhassid (Yale)Projection methods in auxiliary-field quantum Monte Carlo
    11:45 - 12:30 PM (45) Brenda Rubenstein (Brown)Entanglement in the Canonical Ensemble
    12:30 - 2:30 PM (2hr)Lunch
    2:30-4:00 PM (1hr 30min)Posters/Discussion
    4:00- 4:30 PM (30)Break
    4:30 - 5:15 PM (45)Fernando Reboredo (ORNL)Fermionic excitations on an auxiliar bosonic ground state and Pseudo Hamiltonians for transition metals
    5:15 - 6:00 PM (30+10)Cyrus Umrigar (Cornell)Reducing the time-step error in Diffusion Monte Carlo and the prospects for an efficient algorithm with no time-step error

    Friday, Sept. 23

    8:00 - 9:00 AM Breakfast
    9:00 - 9:45 AM (45) Yuan-Yao He (Northwest University, China)Finite-temperature grand-canonical calculations in the continuum - application to the 2D Fermi gas
    9:45 - 10:30 AM (45)Ankit Mahajan (Columbia/University of Colorado)Systematically Improvable Auxiliary Field Quantum Monte Carlo for Molecules
    10:30 - 11:00 AM (30)Break
    11:00 - 11:45 AM (45)Paul Kent (ORNL)Challenges in applying QMC to materials in practice
    11:45 - 12:30 PM (45) Closing
    12:30 - 2:30 PM (2hr)Lunch
  • Poster Sessionsplus--large

    2:30-4:00pm, Tuesday and Thursday

    Tyler AndersonNonlocal pseudopotentials and time-step errors in diffusion Monte Carlo
    Siyuan Chen Advancing the computation of observables with ab initio auxiliary-field quantum Monte Carlo
    Kyle (Brandon) EskridgeTreatment of explicit spin-orbit coupling in ab initio AFQMC calculations
    Chunhan FengPhase diagram of the Su-Schrieffer-Heeger-Hubbard model on a square lattice
    Scott JensenStable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo
    Garrett KingBeta decay in light nuclei with quantum Monte Carlo methods
    Tong ShenAuxiliary-field Quantum Monte Carlo in the Canonical Ensemble
    Lukas WeberQuantum Monte Carlo and cavity QED: A magnetic quantum critical point coupled to quantum light.
    Bo Xiao Quantum Simulation of Fermionic and Fermi-Bose Systems'
    Zhiyu XiaoRecent developments in AFQMC: pseudo-BCS wave function self-consistency and constraint release
    Hao XuStripes and spin-density waves in the doped two-dimensional Hubbard model: ground state phase diagram
    Paul Yang Itinerary magnetism in moiré heoterobilayer
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