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2012 Summer School on Computational Materials Science

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Quantum Monte Carlo: Theory and Fundamentals

July 23-27, 2012 at the University of Illinois at Urbana-Champaign, Beckman Institute, Room 1005

The Illinois Street Residence halls are two buildings, joined: Townsend (918 W. Illinois St.) and Wardall (1012 W. Illinois St.), Urbana, IL 61801-3094.

Time Event Location

Sunday, July 22, 2012

5-7pm Registration and Laptop Setup Townsend Lounge, Room 107, Illinois Street Residence Hall

Monday, July 23, 2012

7:30-9am Registration & Coffee Beckman Room 1003
9am-12:15pm Lectures
  1. Introduction (Militzer) Introduction Video
  2. Introduction to DFT and pseudopotentials (Cohen) .ppt (MPEG video) (Introduction to DFT and pseudopotentials video)
  3. Introduction to Monte Carlo (Ceperley) MCMC.pdf Introduction to Monte Carlo Video
  4. Random walks/ error analysis (Ceperley)
  5. Variational Monte Carlo (Ceperley) VMC.pdf Variational Monte Carlo video
  6. Slater Jastrow wavefunctions (Ceperley)
Beckman Room 1005
1:15-5:30pm Computer labs (Kim, McMinis)

  1. Introduction to the labs
  2. Introduction to QMCPACK (QMC Tutorial and qmcpack_tutorial.tar (6.9MB) For other information, visit the QMCPack website and other tutorials
  3. )
  4. Homogenous electron gas lab
  5. Reference: QMC User's Guide
Beckman Room 1005
6:00-8pm Picnic Engineering Sciences Building (north connection to MRL), 2nd floor

Tuesday, July 24, 2012

9am-12pm Lecture

  1. Path Integral Monte Carlo (Militzer) Introduction (.pdf) Path Integral Monte Carlo video
  2. Bosonic path integral simulations (Militzer) Bosons (.pdf) Bosonic path integral simulations video
  3. Fermionic path integral simulations (Militzer) Fermions (.pdf) Fermionic path integral simulations video
Beckman Room 1005
12-1pm Box lunches; summer school participants introduce themselves Beckman Room 1005
1:15-5:30pm Computer labs: (Driver, Militzer)
  1. PIMC Lab Lab notes (.pdf)

Setup Instructions:

cd ~/
cp /uf/ac/jnkim/qmc/tcshrc_common ~/.tcshrc
source ~/.tcshrc

cp /uf/ac/driver/pimc_tutorial.tar.gz .
tar xfvz pimc_tutorial.tar.gz

(If you need the pre-computed results)

cd PIMCTutorial
cp /uf/ac/driver/Answers.tar.gz .
tar xfvz Answers.tar.gz



Beckman Room 1005

Wednesday, July 25, 2012

9am-12pm Lecture

  1. DMC (Ceperley) DMC.pdf
  2. DMC for fermions (Ceperley) DMCForFermions.pdf DMC for fermions video
  3. Advanced trial functions (Ceperley) AdvancedTrialFunctions.pdf Advanced trial functions video
  4. Finite Size Effects (Ceperley) FiniteSize.ppt
  5. Reptation Monte Carlo and Excited States (Ceperley) Reptation.ppt
Beckman Room 1005
1:15-3:30pm Computer labs (Shulenburger, Kim)

  1. Pseudopotential Generation
  2. QMCPACK and Quantum Espresso
  3. qmcpack_tutorial.tar (6.9MB) For other information, visit the QMCPack website and other tutorials
Beckman Room 1005
3:30-5:30pm Poster sessions Beckman Atrium

Thursday, July 26, 2012

9am-12pm Lecture

  1. Geomaterials Applications (Cohen)
  2. Optimization and VMC (McMinis) Optimization.pdf Optimization video
Beckman Room 1005
1:15-5:30pm Computer labs (Shulenburger, McMinis)

  1. Optimization
  2. Full QMC
  3. Finite size scaling
  4. Equation of State Calculation
Beckman Room 1005
6:00-8:00pm Banquet Tang Dynasty Restaurant

Friday, July 27, 2012

9am-12pm Lecture

  1. Overview (.pdf) (de Sturler) Overview video
  2. Improving the scaling of QMC calculations (.pdf) (de Sturler) Improving the scaling of QMC calculations video
  3. Eigenvalue problems - Derivation of methods (.pdf) (de Sturler) Eigenvalue problems - Derivation of methods video
  4. Eigenvalue problems - Sensitivity and Accuracy (.pdf) (de Sturler) Eigenvalue problems - Sensitivity and Accuracy video
  5. Generalized eigenvalue problems (de Sturler)
  • Advanced QMC Topics (TBA)
  • Beckman Room 1005
    1:15-3pm Problem-solving session (All) Beckman Room 1005
    4:35-5:15pm Tour of Blue Waters Petascale Computing Facility, National Center for Supercomputing Applications Research Park area of campus, near iHotel -- see directions below

    Details for the Tour of Blue Waters

    The easiest transportation for participants is the city/campus bus system, Champaign-Urbana Mass Transit District.

    The bus ride costs $1, one-way, with free transfers from route-to-route. Only coins and $1 bills accepted. Drivers can make change for up to $5 prior to 7 p.m. Exact cash is required after that time.

    The tour of Blue Waters is courtesy of the National Center for Supercomputing Applications.

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