| 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) |