SIESTA [1,2] is a multipurpose density-functional code able to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids in fields that range from Geoscience, Biology, Nanoscience, Chemistry or Condensed Matter. It has become very popular worldwide, being used by thousands of researchers in both academia and industry. A very important feature is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods, at a reduced computational cost. However, this flexibility can also represent a challenge for new users of the code, that need to get acquainted with a good number of specific nuts and bolts. The school is aimed at students and researchers from different disciplines in materials science who use, or plan to use, the SIESTA package. The students will learn its essential theoretical foundations, and to how to use the SIESTA code effectively (parallelization and new, more efficient, solvers). Pre- and post-processing tools will also be presented. Advanced features, such as the computation of quantum transport using the non-equilibrium Green’s function approach will be introduced [2]. 

Registration deadline: September 4, 2023

References

[1] J. Soler, E. Artacho, J. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter, 14, 2745-2779 (2002)
[2] A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. Mayo, S. Mohr, P. Ordejón, A. Postnikov, Y. Pouillon, M. Pruneda, R. Robles, D. Sánchez-Portal, J. Soler, R. Ullah, V. Yu, J. Junquera, J. Chem. Phys., 152, 204108 (2020)