![[SIESTA Logo]](/siesta/SIESTA-logo-233x125.png){kind=logo}
The behavior of any material can be simulated in a computer by resorting to the hypothesis that it is made of atoms whose electrons follow the equations of quantum mechanics. The numerical calculations to solve those equations require, in principle, only a few fundamental physical constants as input, so this methodology is called first-principles or ab initio. First-principles calculations are a powerful tool to help the understanding of experiments, learn about materials in conditions that are very expensive or impossible to replicate in the lab, and design new materials that might not yet have been found or synthesized.
The advent of Density Functional Theory (DFT) to solve the quantum many-body problem pave the way for the practical applications of such first-principles methods in a variety of disciplines, such as Physics, Chemistry, Material Sciences, Geology, or Engineering to name just a few.
Here, we propose a three-day tutorial to teach the basics of DFT, molecular dynamics simulation and geometry relaxation, which are common to most DFT-based codes. The theory sessions will be followed by practical hands-on sessions based on the SIESTA-code.
More recent aspects, such as artificial intelligence or machine learning techniques to predict molecular properties and accelerate materials discovery will be presented. Together, these methodologies promise excellent outcomes in Natural Sciences and Engineering.
Practical exercises will be based on the use of SIESTA.
A basic knowledge in Linux will be an advantage.
In order to register, please follow this link.
The registration deadline is the 30th April, 2024.
Female researchers are encouraged to apply.
There is NO registration fee thanks to the support of our sponsors. We will provide travel and accommodation support to the selected participants.
In case of any queries, please contact: dft@cuea.edu.
The poster announcing the event may be downloaded from here.