Schedule

 

Quantum Monte Carlo Training Program

July 14-18, 2014 at Argonne National Laboratory. Argonne Leadership Computing Facility, B-240, Room 1404-1407
Argonne National Laboratory, 9700 S. Cass Avenue, Lemont IL 60639

Time Event Location

Sunday, July 13th, 2014

5-7pm Registration Argonne Guest House
7-8pm Dinner – Buffet Argonne Guest House

Monday, July 14th, 2014

7:40 – 8:00 – 8:20 Bus departs from the Guest House to Building 240. Argonne Guest House – Main entrance
8-9:00am Continental Breakfast ALCF – B240 – Room 1404/1407
9-9:15am Introduction and Welcome – Paul Kent (Welcome) ALCF – B240 – Room 1404/1407
9:15-9:25am Welcome to ALCF and Safety reminders – Richard Coffey ALCF – B240 – Room 1404/1407
9:30-10:45am Lecture topics (David Ceperley)
  • Electronic Structure Overview – Successes and Failures
  • Stochastic Methods (MCMC_errors)
ALCF – B240 – Room 1404/1407
10:45-11am Coffee Break ALCF – B240 – Room 1404/1407
11am-12pm Lecture topics (David Ceperley)
  • Variational Monte Carlo (VMC)
  • Many Body Wavefunctions
ALCF – B240 – Room 1404/1407
12:00-1pm Lunch Break – Walk to ANL cafeteria ANL Cafeteria – Building 213
1:15pm-2:15pm Lecture topics (Paul Kent)
  • QMCPACK overview, features and algorithms (QMCPACK)
ALCF – B240 – Room 1404/1407
2:15-3:15pm Computer lab – Part I (William Parker) ALCF – B240 – Room 1404/1407
3:15-3:30pm Coffee Break ALCF – B240 – Room 1404/1407
3:30-5pm Computer lab – Part I (William Parker) ALCF – B240 – Room 1404/1407
5pm Bus Departs from B-240 ALCF – B240 – TCS entrance
6-7pm Picnic (Buffet in case of rain) Argonne Guest House – Picnic Area (Inside in case of rain)

Tuesday, July 15th, 2014

7:40 – 8:00 – 8:20 Bus departs from the Guest House to Building 240. Argonne Guest House – Main entrance
8-9:00am Continental Breakfast ALCF – B240 – Room 1404/1407
9-10:45am Lecture topics (David Ceperley)
  • Diffusion Monte Carlo (DMC)
ALCF – B240 – Room 1404/1407
10:45-11am Coffee Break ALCF – B240 – Room 1404/1407
11am-12pm Lecture topics (Miguel A. Morales) ALCF – B240 – Room 1404/1407
12-1pm Lunch Break – Walk to ANL cafeteria ANL Cafeteria – Building 213
1:15-3:15pm Computer lab – Part I (Jaron Krogel) ALCF – B240 – Room 1404/1407
3:15-3:30pm Coffee Break ALCF – B240 – Room 1404/1407
3:30-5pm Computer lab – Part II (Jaron Krogel)
  • Running simple QMC calculations (examples of molecules and solids – Project Suite)
ALCF – B240 – Room 1404/1407
5pm Bus Departs from B-240 ALCF – B240 – TCS entrance
6-7:30pm Dinner with Guest Speaker – Paul Messina, Director of Science at ALCF Argonne Guest House – Restaurant

Wednesday, July 16th, 2014

7:40 – 8:00 – 8:20 Bus departs from the Guest House to Building 240. Argonne Guest House – Main entrance
8-9:00am Continental Breakfast ALCF – B240 – Room 1404/1407
9-10:45am Lecture topics (Miguel M. Morales) ALCF – B240 – Room 1404/1407
10:45-11am Coffee Break ALCF – B240 – Room 1404/1407
11am-12pm Lecture topics (Miguel M. Morales)
  • Advanced wavefunctions (Multideterminants / Backflow etc)
ALCF – B240 – Room 1404/1407
12-1pm Lunch Break – Walk to ANL cafeteria ANL Cafeteria – Building 213
1:15-3:15pm Computer lab – Part I (Miguel Morales; Raymond Clay) ALCF – B240 – Room 1404/1407
3:15-3:30pm Coffee Break ALCF – B240 – Room 1404/1407
3:30-5pm Computer lab – Part II (Miguel Morales; Raymond Clay)
  • Calculations for molecular systems
ALCF – B240 – Room 1404/1407
5pm Bus Departs from B-240 ALCF – B240 – TCS entrance
6-7pm Dinner – Buffet Argonne Guest House – Restaurant

Thursday, July 17th, 2014

7:40 – 8:00 – 8:20 Bus departs from the Guest House to Building 240. Argonne Guest House – Main entrance
8-9:00am Continental Breakfast ALCF – B240 – Room 1404/1407
9-10:45am Lecture topics (Luke Shulenburger)
  • QMCPACK Calculations on Solids (QMC Solids)
  • Pseudopotentials
ALCF – B240 – Room 1404/1407
10:45-11am Coffee Break ALCF – B240 – Room 1404/1407
11am-12pm Lecture topics (Luke Shukenburger)
  • Optimization and finite size scaling
ALCF – B240 – Room 1404/1407
12-1pm Lunch Break – Walk to ANL cafeteria ANL Cafeteria – Building 213
1:15-3:15pm Computer lab – Part I (Luke Shulenburger) ALCF – B240 – Room 1404/1407
3:15-3:30pm Coffee Break ALCF – B240 – Room 1404/1407
3:30-5pm Computer lab – Part II (Luke Shulenburger)
  • QMC calculations for solids and solid-specific analysis
ALCF – B240 – Room 1404/1407
5pm Bus Departs from B-240 ALCF – B240 – TCS entrance
6-7:30pm Dinner with Guest Speaker – Guilia Galli, Professor at U. Chicago ; Sr. Scientist ANL Argonne Guest House – Restaurant

Friday, July 18th, 2014

7:40 – 8:00 – 8:20 Bus departs from the Guest House to Building 240. Argonne Guest House – Main entrance
8-9:00am Continental Breakfast ALCF – B240 – Room 1404/1407
9-10:45am Lecture topics (Multiple lecturers) ALCF – B240 – Room 1404/1407
10:45-11am Coffee Break ALCF – B240 – Room 1404/1407
11am-12pm Lecture topics (Multiple lecturers)
  • Special Topics
    * Energy derivatives in Quantum Monte Carlo (Raymond Clay) (Energy Derivatives)
ALCF – B240 – Room 1404/1407
12:00-1pm Lunch Break – Walk to ANL cafeteria ANL Cafeteria – Building 213
1:15-3:15pm Interactions with Instructors – Part I
  • General conversation
ALCF – B240 – Room 1404/1407
3:15-3:30pm Coffee Break ALCF – B240 – Room 1404/1407
3:30-5pm Interactions with Instructors – Part II
  • General conversation
ALCF – B240 – Room 1404/1407
5pm Bus Departs from B-240 ALCF – B240 – TCS entrance
6-9pm Free evening – Dinner with remaining participants To be determined on Friday Morning

 

Lecturers

  • David Ceperley, University of Illinois at Urbana-Champaign
  • Paul Kent, Oak Ridge National Laboratory
  • Jaron K. Krogel, Oak Ridge National Laboratory
  • Miguel M. Morales, Laurence Livermore National Laboratory
  • Luke Shulenburger, Sandia National Laboratories
  • Norman M. Tubman, University of Illinois at Urbana-Champaign

Lab instructors

  • Anouar Benali, Argonne Leadership Computing Facility
  • Raymond C. Clay, University of Illinois at Urbana-Champaign
  • William D. Parker, Argonne Leadership Computing Facility