QMC Training Program

The training program offered July 14 – 18, 2014 introduces fundamentals of QMC theory, recent developments in methods and applications in physics, chemistry and materials sciences.

July 14 – July 18, 2014

Hosted by Argonne Leadership Computing Facility

The “Network for ab initio many-body methods” and ANL is organizing a training program on quantum Monte Carlo (QMC) simulations of real materials. The training will introduce fundamentals of QMC theory, recent developments in methods and applications in physics, chemistry and materials sciences. It will provide hands-on tutorials using QMCPACK, an open-source QMC package, and Mira, Argonne’s 10-petaflops IBM Blue Gene/Q.

The QMC method is one of the most accurate electronic structure methods, providing an important computational tool for doing many-body calculations for a broad range of electronic systems, from weakly bound molecules to strongly correlated solids. The members of the Network for ab initio many-body methods are QMC experts and developers of QMC methods, algorithms and of the QMCPACK software. They will serve as lecturers and tutors during the hands-on laboratory sessions. The participants can interact with the instructors throughout the training and are strongly encouraged to develop research programs using QMC before and after the training in collaboration with the organizers.

Organizers are Jeongnim Kim and Paul R. C. Kent, Oak Ridge National Laboratory; David M. Ceperley, University of Illinois; Anouar Benali and Nichols Romero, Argonne National Laboratory; Miguel A. Morales, Lawrence Livermore National Laboratory; Luke Shulenburger, Sandia National Laboratories; Jeffrey Greeley, Purdue University

The training is funded by the Predictive Theory and Modeling for Materials and Chemical Science program of the Basic Energy Sciences, Department of Energy, and DMS-1024936, National Science Foundation.

Program Curriculum

The school format includes morning lectures and afternoon interactive laboratories with the instructors. The core curriculum will address:

  • Introduction of ground-state continuum QMC methods
  • Molecular and solid-state QMC calculations
  • Analysis of QMC data
  • Trial Wavefunction generation with Quantum Espresso and GAMESS
  • Advanced topics in QMC such as finite-size corrections in bulk optimization methods

Eligibility and Application

The program is intended for advanced graduate students, postdocs and research scientists with some experience in electronic structure methods, (such as density functional theory or quantum chemistry methods). Preference will be given to those who are interested in applying QMC to their research. Due to longer process times for visas, site and computer access, non-US citizens are encouraged to contact the organization team qmc-2014@alcf.anl.gov as soon as possible.

Cost

There is a non-refundable $100 registration fee. Housing, breakfasts, coffee breaks and dinners are provided for all the participants. For housing we will utilize the on-site Argonne Guest House (http://www.anlgh.org)

Some travel support is available based on need. Applicants should indicate their expected expenses and financial needs to attend the school when applying.

 

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