The first TREX e-School was held from 12 to 16 July 2021 as a virtual event titled “TREX e-School on Quantum Monte Carlo with TurboRVB”.
Quantum Monte Carlo (QMC) methods belong to one of the most accurate families of numerical approaches for materials and electronic structure calculations. Moreover, the steady increase of computer power in the HPC machines is very much suitable for the development and usage of stochastic ab initio methods, which - beside the high precision - are highly parallelisable and enjoy a favorable scaling with the system size. To build a large user community, it is of paramount importance to disseminate the knowledge, information, and practice of this kind of methods, particularly among students and young researchers.
Let’s hear some testimonials coming from our attendees during the plenary sessions and two of the hands-on tutorial attendees.
First, let’s hear from one of the plenary and hands-on tutorial attendee Sarah Fatemeh Keshavarz, a computational chemist with PhD degree in the field of Physical Chemistry from Shiraz University (Iran), whose expertise spans from modelling of atmospheric reactions to solid materials and biosystems. She has about three years of postdoc experience at Helsinki and LUT Universities (Finland).
The e-school seemed like an intense course. But the explanations were clear and well-balanced for both researchers with limited knowledge of the underlying theories and those knowledgeable in the field. Her main takeaways from the week was not just a combination of theoretical lectures and programmed commands. It was also a nice demonstration of how approximations and the application of different methods can affect the results. For her, the main takeaway was about choosing the optimal method to obtain the optimal answer.
She mentioned that the TREX e-school was surely recommendable. About TurboRVB and the Quantum Monte Carlo method, it depends on their projects. She thought that Quantum Monte Carlo calculations would be useful for her colleague, so she recommended TurboRVB to them. She found TurboRVB capable of producing interesting results.
Let’s see the testimonial from Abdallah Ammar, one of the hands-on and plenary attendees, and a postdoctoral at LCPQ - CNRS, Toulouse, who is involved in developing original algorithms allowing the best adaptation of Quantum Monte Carlo simulations for molecules and solids to exascale architectures.
He said that TREX e-school was helpful, interesting and very well organized. The topics of the lectures were presented in a consistent manner (in a very reasonable order where all topics are strictly related) and were well explained.
Basic theoretical ideas were also discussed in the lectures which allows a non-specialist in Quantum Monte Carlo methods to understand the models implemented in TurboRVB.
On the other hand, hands-on tutorials, supported by professional assistants and a documentary, were very helpful to understand the advantages and the obstacles related to the theoretical models implemented in TurboRVB.
Finally, let’s hear from one of our active plenary attendees, Viny Alfiyah, a student in the Physical Chemistry division, Faculty of Science, Chulalongkorn University (Thailand). She has an interest in interactions of solid materials and catalytic reaction mechanisms via theoretical investigations.
She stated that the TREX e-School was a very cool event. Of course, the materials were dense, but the experts were so kind, explaining the complex concepts in a slow-paced manner, which made the event more interesting.
Start to learn from fundamental concepts such as probability, sampling, and error analysis which are very important in Quantum Monte Carlo before diving deep-down into TurboRVB. Not to mention the wave-function optimization session which gave rich insights from experienced experts about problems that might have and how to possibly handle them.