TREX School on QMC with TurboRVBschool - #TurboRVBschool 2023


DAY 1, 3 July
9:00 - 9:10 TREX School on QMC with TurboRVB Welcome & Keynote presentation
Speaker: Michele Casula (CNRS), Kosuke Nakano (NIMS)
9:10 - 10:30 Lecture: Probability and Sampling
Speaker: Michele Casula (CNRS)
10:30 - 10:50 Coffee break
10:50 - 12:00 Lecture: Monte Carlo Sampling and Markov chains, error analysis
Speaker: Michele Casula (CNRS)
12:00 - 13:30 Lunch break
13:30 - 14:30 Lecture: Introduction to TurboRVB
Speaker: Kosuke Nakano (NIMS)
14:30 - 15:30 Hands-on: Installation of TurboRVB, TurboGenius, and TurboWorkflows.
Hands-on: Applications for several systems with open (molecules) or periodic boundary conditions (bulks): Preparation of trial wavefunctions using DFT.
Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)
15:30 - 16:00 Poster presentation by presenters
16:00 - 16:30 Coffee break
16:30 - 17:30 Poster session
DAY 2, 4 July
09:00 - 10:30 Lecture: VMC + Wave functions (Jastrow correlated AGP, Paffian)
Speaker: Michele Casula (CNRS)
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Wave functions (cont'd)
Speaker: Michele Casula (CNRS)
12:30 - 13:30 Lunch break
13:30 - 14:00 Lecture: Variational Monte Carlo (practical viewpoint)
Speaker: Kosuke Nakano (NIMS)
14:00 - 16:00

Hands-on: QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): The simplest path to perform QMC using the DFT trial wavefunction, i.e. Slater determinant.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

16:00 - 16:30 Coffee break
15:00 - 17:30

Hands-on(cont'd): QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): The simplest path to perform QMC using the DFT trial wavefunction, i.e. Slater determinant.

 

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

DAY 3, 5 July
09:00 - 10:30 Lecture: Wavefunction optimization
Speaker: Saverio Moroni (SISSA)
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Forces in Quantum Monte Carlo
Speaker: Saverio Moroni (SISSA)
12:30 - 13:30 Lunch break
13:30 - 14:00 Wavefunction optimization (practical viewpoint)
Speaker: Kosuke Nakano (NIMS)
14:00 - 16:00

Hands-on: QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): The simplest path to perform QMC beyond the standard DFT ansatz, i.e., Geminal.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

16:00 - 16:30 Coffee break
16:30 - 17:30

Hands-on: QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): Computation of atomic forces using QMC.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

19:30 - 22:00 Dinner
DAY 4, 6 July
09:00 - 10:30 Lecture: Diffusion Monte Carlo
Speaker: Michele Casula (CNRS)
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Diffusion Monte Carlo (cont’d)
Speaker: Michele Casula (CNRS)
12:30 - 13:30 Lunch break
13:30 - 14:00 Lecture: Diffusion Monte Carlo (practical viewpoint)
Speaker: Kosuke Nakano (NIMS)
14:00 - 16:00

Hands-on: QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): Diffusion Monte Carlo implemented in TurboRVB.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

16:00 - 16:30 Coffee break
16:30 - 17:30

Hands-on(cont'd): QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): Diffusion Monte Carlo implemented in TurboRVB.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

DAY 5, 7 July
09:00 - 10:45 Presentation: Advanced topics & recent applications
Speaker: Michele Casula (CNRS)
10:45 - 11:00 Coffee break
11:00 - 11:15 Photo taking
11:15 - 12:00 Presentation: Advanced topics & recent applications
Speaker: Kosuke Nakano (NIMS)
12:00 - 13:30 Poster award & Concluding remarks
Speaker: Michele Casula (CNRS), Kosuke Nakano (NIMS)
DAY 1, 3 July
9:00 - 9:10 TREX School on QMC with TurboRVB Welcome & Keynote presentation
Speaker: Michele Casula (CNRS), Kosuke Nakano (NIMS)
9:10 - 10:30 Lecture: Probability and Sampling
Speaker: Michele Casula (CNRS)
10:30 - 10:50 Coffee break
10:50 - 12:00 Lecture: Monte Carlo Sampling and Markov chains, error analysis
Speaker: Michele Casula (CNRS)
12:00 - 13:30 Lunch break
13:30 - 14:30 Lecture: Introduction to TurboRVB
Speaker: Kosuke Nakano (NIMS)
14:30 - 15:30 Hands-on: Installation of TurboRVB, TurboGenius, and TurboWorkflows.
Hands-on: Applications for several systems with open (molecules) or periodic boundary conditions (bulks): Preparation of trial wavefunctions using DFT.
Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)
15:30 - 16:00 Poster presentation by presenters
16:00 - 16:30 Coffee break
16:30 - 17:30 Poster session
DAY 2, 4 July
09:00 - 10:30 Lecture: VMC + Wave functions (Jastrow correlated AGP, Paffian)
Speaker: Michele Casula (CNRS)
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Wave functions (cont'd)
Speaker: Michele Casula (CNRS)
12:30 - 13:30 Lunch break
13:30 - 14:00 Lecture: Variational Monte Carlo (practical viewpoint)
Speaker: Kosuke Nakano (NIMS)
14:00 - 16:00

Hands-on: QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): The simplest path to perform QMC using the DFT trial wavefunction, i.e. Slater determinant.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

16:00 - 16:30 Coffee break
15:00 - 17:30

Hands-on(cont'd): QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): The simplest path to perform QMC using the DFT trial wavefunction, i.e. Slater determinant.

 

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

DAY 3, 5 July
09:00 - 10:30 Lecture: Wavefunction optimization
Speaker: Saverio Moroni (SISSA)
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Forces in Quantum Monte Carlo
Speaker: Saverio Moroni (SISSA)
12:30 - 13:30 Lunch break
13:30 - 14:00 Wavefunction optimization (practical viewpoint)
Speaker: Kosuke Nakano (NIMS)
14:00 - 16:00

Hands-on: QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): The simplest path to perform QMC beyond the standard DFT ansatz, i.e., Geminal.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

16:00 - 16:30 Coffee break
16:30 - 17:30

Hands-on: QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): Computation of atomic forces using QMC.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

19:30 - 22:00 Dinner
DAY 4, 6 July
09:00 - 10:30 Lecture: Diffusion Monte Carlo
Speaker: Michele Casula (CNRS)
10:30 - 10:50 Coffee break
10:50 - 12:30 Lecture: Diffusion Monte Carlo (cont’d)
Speaker: Michele Casula (CNRS)
12:30 - 13:30 Lunch break
13:30 - 14:00 Lecture: Diffusion Monte Carlo (practical viewpoint)
Speaker: Kosuke Nakano (NIMS)
14:00 - 16:00

Hands-on: QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): Diffusion Monte Carlo implemented in TurboRVB.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

16:00 - 16:30 Coffee break
16:30 - 17:30

Hands-on(cont'd): QMC Applications for several systems with open (molecules) or periodic boundary conditions (bulks): Diffusion Monte Carlo implemented in TurboRVB.

Tutors: Kosuke Nakano (NIMS), Oto Kohulak (CNRS), Abhishek Raghav (CNRS), Giacomo Tenti (SISSA), Michele Casula (CNRS), Ari Paavo Seitsonen (ENS, Paris), Tommaso Gorni (CINECA)

DAY 5, 7 July
09:00 - 10:45 Presentation: Advanced topics & recent applications
Speaker: Michele Casula (CNRS)
10:45 - 11:00 Coffee break
11:00 - 11:15 Photo taking
11:15 - 12:00 Presentation: Advanced topics & recent applications
Speaker: Kosuke Nakano (NIMS)
12:00 - 13:30 Poster award & Concluding remarks
Speaker: Michele Casula (CNRS), Kosuke Nakano (NIMS)