TREX School on QMC with TurboRVBschool - #TurboRVBschool 2022

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DAY 1, 4 July
9:00 - 9:30 TREX School on QMC with TurboRVB Welcome & Keynote presentation
Speaker: Sandro Sorella
9:30 - 10:30 Lecture: Probability and Sampling
Speaker: Michele Casula
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Monte Carlo Sampling and Markov chains, error analysis
Speaker: Michele Casula
12:30 - 13:30 Lunch break
13:30 - 15:00 Poster Flash Presentation (2 min per attendee)
15:00 - 16:00 Lecture: Introduction to TurboRVB (workflow + DFT part)
Speaker: Kosuke Nakano
16:00 - 17:00 Hands-on: Installation of TurboRVB and Turbo-genius, applications for several systems on open (molecules) or periodic boundary conditions (bulk properties) : DFT initialization with built-in TurboRVB code.
Tutors: Sandro Sorella, Kosuke Nakano, Oto Kohulak, Abhishek Kedhar, Andrea Tirellu, Giacomo Tenti (SISSA), Michele Casula, Tommaso Morresi, Abhiroop Lahiri (CNRS/PARIS)
17:00 - 19:00 POSTER SESSION & Cocktail gathering
DAY 2, 5 July
09:00 - 10:30 Lecture: VMC + Wave functions (Jastrow correlated AGP, Paffian)
Speaker: Sandro Sorella, SISSA
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Wave functions (cont'd)
Speaker: Sandro Sorella
12:30 - 13:30 Lunch break
13:30 - 14:30 Lecture: Variational Monte Carlo
Speaker: Kosuke Nakano
14:30 - 15:00 Coffee break
15:00 - 17:00 Hands-on: QMC applications for several systems on open (molecules) or periodic boundary conditions (bulk properties): the simplest path apply QMC to DFT initial wavefunction, i.e. Slater determinant.
Tutors: Sandro Sorella, Kosuke Nakano, Oto Kohulak, Abhishek Kedhar, Andrea Tirellu, Giacomo Tenti (SISSA), Michele Casula, Tommaso Morresi, Abhiroop Lahiri (CNRS/PARIS)
DAY 3, 6 July
09:00 - 10:30 Lecture: Wavefunction optimization
Speaker: Sandro Sorella, SISSA
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Forces in Quantum Monte Carlo
Speaker: Sandro Sorella
12:30 - 13:30 Lunch break
13:30 - 14:30 Wavefunction optimization
Speaker: Kosuke Nakano
14:30 - 15:00 Coffee break
15:00 - 17:00 Hands-on: Hands-on: QMC applications with many body wavefunctions for several systems on open (molecules) or periodic boundary conditions (bulk properties): beyond the standard DFT ansatz.
Tutors: Sandro Sorella, Kosuke Nakano, Oto Kohulak, Abhishek Kedhar, Andrea Tirellu, Giacomo Tenti (SISSA), Michele Casula, Tommaso Morresi, Abhiroop Lahiri (CNRS/PARIS)
19:30 - 22:00 Dinner
DAY 4, 7 July
09:00 - 10:30 Lecture: Diffusion Monte Carlo
Speaker: Michele Casula
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Diffusion Monte Carlo (cont’d)
Speaker: Michele Casula
12:30 - 13:30 Lunch break
13:30 - 14:30 Lecture: Diffusion Monte Carlo (cont’d)
Speaker: Kosuke Nakano
14:30 - 15:00 Coffee break
15:00 - 17:00 Hands-on: QMC applications with many body wavefunctions for several systems on open (molecules) or periodic boundary conditions (bulk properties): beyond the standard DFT ansatz.
Tutors: Sandro Sorella, Kosuke Nakano, Oto Kohulak, Abhishek Kedhar, Andrea Tirellu, Giacomo Tenti (SISSA), Michele Casula, Tommaso Morresi, Abhiroop Lahiri (CNRS/PARIS)
DAY 5, 8 July
09:00 - 10:45 Presentation: Advanced topics & recent applications
Speaker: Michele Casula
10:45 - 11:00 Coffee break
11:00 - 11:15 TREX e-School participant photo taking
11:15 - 11:30 Poster Awarding
11:30 - 12:00 Concluding remarks
Speaker: Sandro Sorella
DAY 1, 4 July
9:00 - 9:30 TREX School on QMC with TurboRVB Welcome & Keynote presentation
Speaker: Sandro Sorella
9:30 - 10:30 Lecture: Probability and Sampling
Speaker: Michele Casula
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Monte Carlo Sampling and Markov chains, error analysis
Speaker: Michele Casula
12:30 - 13:30 Lunch break
13:30 - 15:00 Poster Flash Presentation (2 min per attendee)
15:00 - 16:00 Lecture: Introduction to TurboRVB (workflow + DFT part)
Speaker: Kosuke Nakano
16:00 - 17:00 Hands-on: Installation of TurboRVB and Turbo-genius, applications for several systems on open (molecules) or periodic boundary conditions (bulk properties) : DFT initialization with built-in TurboRVB code.
Tutors: Sandro Sorella, Kosuke Nakano, Oto Kohulak, Abhishek Kedhar, Andrea Tirellu, Giacomo Tenti (SISSA), Michele Casula, Tommaso Morresi, Abhiroop Lahiri (CNRS/PARIS)
17:00 - 19:00 POSTER SESSION & Cocktail gathering
DAY 2, 5 July
09:00 - 10:30 Lecture: VMC + Wave functions (Jastrow correlated AGP, Paffian)
Speaker: Sandro Sorella, SISSA
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Wave functions (cont'd)
Speaker: Sandro Sorella
12:30 - 13:30 Lunch break
13:30 - 14:30 Lecture: Variational Monte Carlo
Speaker: Kosuke Nakano
14:30 - 15:00 Coffee break
15:00 - 17:00 Hands-on: QMC applications for several systems on open (molecules) or periodic boundary conditions (bulk properties): the simplest path apply QMC to DFT initial wavefunction, i.e. Slater determinant.
Tutors: Sandro Sorella, Kosuke Nakano, Oto Kohulak, Abhishek Kedhar, Andrea Tirellu, Giacomo Tenti (SISSA), Michele Casula, Tommaso Morresi, Abhiroop Lahiri (CNRS/PARIS)
DAY 3, 6 July
09:00 - 10:30 Lecture: Wavefunction optimization
Speaker: Sandro Sorella, SISSA
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Forces in Quantum Monte Carlo
Speaker: Sandro Sorella
12:30 - 13:30 Lunch break
13:30 - 14:30 Wavefunction optimization
Speaker: Kosuke Nakano
14:30 - 15:00 Coffee break
15:00 - 17:00 Hands-on: Hands-on: QMC applications with many body wavefunctions for several systems on open (molecules) or periodic boundary conditions (bulk properties): beyond the standard DFT ansatz.
Tutors: Sandro Sorella, Kosuke Nakano, Oto Kohulak, Abhishek Kedhar, Andrea Tirellu, Giacomo Tenti (SISSA), Michele Casula, Tommaso Morresi, Abhiroop Lahiri (CNRS/PARIS)
19:30 - 22:00 Dinner
DAY 4, 7 July
09:00 - 10:30 Lecture: Diffusion Monte Carlo
Speaker: Michele Casula
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Diffusion Monte Carlo (cont’d)
Speaker: Michele Casula
12:30 - 13:30 Lunch break
13:30 - 14:30 Lecture: Diffusion Monte Carlo (cont’d)
Speaker: Kosuke Nakano
14:30 - 15:00 Coffee break
15:00 - 17:00 Hands-on: QMC applications with many body wavefunctions for several systems on open (molecules) or periodic boundary conditions (bulk properties): beyond the standard DFT ansatz.
Tutors: Sandro Sorella, Kosuke Nakano, Oto Kohulak, Abhishek Kedhar, Andrea Tirellu, Giacomo Tenti (SISSA), Michele Casula, Tommaso Morresi, Abhiroop Lahiri (CNRS/PARIS)
DAY 5, 8 July
09:00 - 10:45 Presentation: Advanced topics & recent applications
Speaker: Michele Casula
10:45 - 11:00 Coffee break
11:00 - 11:15 TREX e-School participant photo taking
11:15 - 11:30 Poster Awarding
11:30 - 12:00 Concluding remarks
Speaker: Sandro Sorella