QMCworkshop Agenda

>>Back to QMC Hands-on Summer Workshop

20 June 2022, Day 1 Time in CEST
9:00 - 9:10 Welcome address to the QMC Hands-on Summer Workshop
Speaker: I. Stich, IPSAS
9:10 - 9:40 QMC methods: Motivation
  • Why QMC?
  • stochastic sampling vs. matrix diagonalization
  • freedom in wave function
  • computational benefits (exascale computing)

Speaker: I. Stich, IPSAS
9:40 - 11:00 QMC methods: Basics
  • VMC
  • MC sampling of multidimensional integrals
  • Markov chain
  • DMC

Speaker: C. Filippi, UT
11:00 - 11:20 Coffee break
11:20 - 13:00 QMC methods: Basics cont'd
Speaker: C. Filippi, UT
13:00 - 14:30 Lunch break
14:30 - 16:00 Hands-on training:
  • simple NH3 and HNO molecule
  • 1 determinant trial WF
  • Trial-WF: TREXIO QP

Speakers: A. Scemama, CNRS
C. Filippi, UT
16:00 - 16:30 Coffee break
16:30 - 18:00 Hand-on training cont’d
  • Simple NH3 and HNO molecule
  • CHAMP VMC & DMC
19:00 - 20:00 Dinner
21 June 2022, Day 2 Time in CEST
9:00 - 11:00 QMC methods: Motivation
  • multideterminant WF
  • CI methods…

Speaker: A. Scemama, CNRS
11:00 - 11:20 Coffee break
11:40 - 13:00 Advanced QMC methods cont’d
  • excited states
  • atomic forces

Speaker: A. Scemama, CNRS
13:00 - 14:30 Lunch break
14:30 - 16:00 Hands-on training:
  • HNO excited states
  • multideterminant TREXIO QP WF
  • VMC & DMC calculation

Speaker: A. Scemama, CNRS
C. Filippi, UT
16:00 - 16:30 Coffee break
16:30 - 18:00 Hand-on training cnt’d
  • VMC & DMC excited states (HNO) and forces (NH3)

Speaker: A. Scemama, CNRS
C. Filippi, UT
19:00 - 20:00 Dinner
20:30 -- Short poster presentations
22 June 2022, Day 3 Time in CEST
9:00 - 11:00 Advanced QMC methods:
  • RVB WF
  • Jastrow Geminal/Jastrow Pfaffian
  • atomic forces

Speaker: S. Sorella, SISSA
11:00 - 11:20 Coffee break
11:20 - 13:00 Advanced QMC methods cont’d
Speaker: S. Sorella, SISSA
13:00 - 14:30 Lunch break
14:30 - 16:00 Hands-on training:
  • TurboRVB
  • H2, H2@graphene
  • VMC & DMC calculation

Speaker: K. Nakano, SISSA
16:00 - 16:30 Coffee break
16:30 - 18:00 Hand-on training: DMC for simple systems (cnt’d)
  • VMC & DMC excited states (HNO) and forces (NH3)

Speaker: K. Nakano, SISSA
19:00 - 21:00 Event Dinner
23 June 2022, Day 4 Time in CEST
9:00 - 11:00 Advanced QMC topics & appl.
  • extended systems
  • excited states

Speaker: M. Casula, CNRS
I. Stich, IP SAS
11:00 - 11:20 Coffee break
11:20 - 13:00 Advanced QMC topics & appl.
  • twist average
  • machine learning
    • selected recent appl.

Speaker: I. Stich, IP SAS
M. Casula, CNRS
13:00 - 14:30 Lunch break
14:30 - 16:00 Hands-on training: Advanced topics/algorithms
  • TurboRVB
  • extended systems
  • twist average: 2D h-BN
  • excited states: 2D h-BN

Speaker: K. Nakano, SISSA
J. Brndiar, IPSAS
16:00 - 16:30 Coffee break
16:30 - 18:00 Hands-on training: Advanced topics/algorithms (cnt’d)
  • machine learning

Speaker: K. Nakano, SISSA
J. Brndiar, IPSAS
18:00 - 18:10 Closing remarks
Speaker: I. Stich, IP SAS
19:00 - 21:00 Dinner
20 June 2022, Day 1 Time in CEST
9:00 - 9:10 Welcome address to the QMC Hands-on Summer Workshop
Speaker: I. Stich, IPSAS
9:10 - 9:40 QMC methods: Motivation
  • Why QMC?
  • stochastic sampling vs. matrix diagonalization
  • freedom in wave function
  • computational benefits (exascale computing)

Speaker: I. Stich, IPSAS
9:40 - 11:00 QMC methods: Basics
  • VMC
  • MC sampling of multidimensional integrals
  • Markov chain
  • DMC

Speaker: C. Filippi, UT
11:00 - 11:20 Coffee break
11:20 - 13:00 QMC methods: Basics cont'd
Speaker: C. Filippi, UT
13:00 - 14:30 Lunch break
14:30 - 16:00 Hands-on training:
  • simple NH3 and HNO molecule
  • 1 determinant trial WF
  • Trial-WF: TREXIO QP

Speakers: A. Scemama, CNRS
C. Filippi, UT
16:00 - 16:30 Coffee break
16:30 - 18:00 Hand-on training cont’d
  • Simple NH3 and HNO molecule
  • CHAMP VMC & DMC
19:00 - 20:00 Dinner
21 June 2022, Day 2 Time in CEST
9:00 - 11:00 QMC methods: Motivation
  • multideterminant WF
  • CI methods…

Speaker: A. Scemama, CNRS
11:00 - 11:20 Coffee break
11:40 - 13:00 Advanced QMC methods cont’d
  • excited states
  • atomic forces

Speaker: A. Scemama, CNRS
13:00 - 14:30 Lunch break
14:30 - 16:00 Hands-on training:
  • HNO excited states
  • multideterminant TREXIO QP WF
  • VMC & DMC calculation

Speaker: A. Scemama, CNRS
C. Filippi, UT
16:00 - 16:30 Coffee break
16:30 - 18:00 Hand-on training cnt’d
  • VMC & DMC excited states (HNO) and forces (NH3)

Speaker: A. Scemama, CNRS
C. Filippi, UT
19:00 - 20:00 Dinner
20:30 -- Short poster presentations
22 June 2022, Day 3 Time in CEST
9:00 - 11:00 Advanced QMC methods:
  • RVB WF
  • Jastrow Geminal/Jastrow Pfaffian
  • atomic forces

Speaker: S. Sorella, SISSA
11:00 - 11:20 Coffee break
11:20 - 13:00 Advanced QMC methods cont’d
Speaker: S. Sorella, SISSA
13:00 - 14:30 Lunch break
14:30 - 16:00 Hands-on training:
  • TurboRVB
  • H2, H2@graphene
  • VMC & DMC calculation

Speaker: K. Nakano, SISSA
16:00 - 16:30 Coffee break
16:30 - 18:00 Hand-on training: DMC for simple systems (cnt’d)
  • VMC & DMC excited states (HNO) and forces (NH3)

Speaker: K. Nakano, SISSA
19:00 - 21:00 Event Dinner
23 June 2022, Day 4 Time in CEST
9:00 - 11:00 Advanced QMC topics & appl.
  • extended systems
  • excited states

Speaker: M. Casula, CNRS
I. Stich, IP SAS
11:00 - 11:20 Coffee break
11:20 - 13:00 Advanced QMC topics & appl.
  • twist average
  • machine learning
    • selected recent appl.

Speaker: I. Stich, IP SAS
M. Casula, CNRS
13:00 - 14:30 Lunch break
14:30 - 16:00 Hands-on training: Advanced topics/algorithms
  • TurboRVB
  • extended systems
  • twist average: 2D h-BN
  • excited states: 2D h-BN

Speaker: K. Nakano, SISSA
J. Brndiar, IPSAS
16:00 - 16:30 Coffee break
16:30 - 18:00 Hands-on training: Advanced topics/algorithms (cnt’d)
  • machine learning

Speaker: K. Nakano, SISSA
J. Brndiar, IPSAS
18:00 - 18:10 Closing remarks
Speaker: I. Stich, IP SAS
19:00 - 21:00 Dinner