SIESTA-PRO — Spanish Initiative for Electronic Simulations with Thousands of Atoms: Open Source code with professional support and warranty is an ambitious Spanish and European project that stems as a joint effort between SIMUNE and research groups from the University of Cantabria (UC), Spanish National Research Council (CSIC) and CIC nanoGUNE.
Academic Collaborators
Prof. Emilio Artacho
Head of the Theory group at nanoGUNE and Professor of Theoretical Mineral Physics at the Cavendish Laboratory of the University of Cambridge
Phd in Physics in 1990 at the Autonomous University of Madrid, Fullbright fellow at the University of California, Berkeley, and Alexander-von-Humboldt fellow at the Max Plank Institute for Solid State Research. In 1993, he became Assistant Professor at the Atonomous University of Madrid, where he was tenured by the end of 1995. In 1999, he was Visiting Professor at the Ecole Normale Superiere of Lyon.
In 2001, Emilio Artacho was appointed Lecturer at the Earth Sciences Department of the University of Cambridge (Department of Earch Sciences). He became Reader in Condensed Matter Simulations in October 2002, and Professor of Theoretical Mineral Physics in October 2006. In 2007, he was Visiting Miller Professor at the University of California, Berkeley, hosted by the Department of Chemistry. In 2011, his Cambridge professorship was transferred from the Earth Sciences Department to the Cavendished Laboratory and he was also appointed Ikerbasque Research Professor at nanoGUNE.
Emilio’s research interests include computational and theoretical condensed matter physics, and the computer simulation of solids and liquids from first principles. He is currently focused on three main lines of research: Oxide heterostructures including multiferroics, liquid water and water/solid interfaces, and non-adiabatic processes related to the radiation damage of materials.
Prof. Javier Junquera
Associate Professor at the University of Cantabria
Javier Junquera got his BS. degree at the Universidad de Oviedo (Spain) in 1996. He moved to the Universidad Autónoma de Madrid, where he received his Ph.D. in 2001 under the supervision of Prof. P. Ordejón and E. Artacho. After a two year postdoc at the Université de Liège (Belgium; 2001-2003) working with Philippe Ghosez and one year postdoc at Rutgers University (New Jersey, USA; 2003-2004) in Karin M. Rabe’s group, he joined the Universidad de Cantabria as a Ramón y Cajal fellow. He was promoted to tenure in 2010. His most important methodological work is the contribution to the development of the SIESTA project (https://www.icmab.es/siesta). In particular, he was in charge of the development of a method to optimize automatically the quality of the basis set.
He has specialized in the study of ferroelectric size effects in nanostructures. He has contributed to put back in the forefront of fundamental research the role of the depolarizing field in ferroelectric thin films and predicted the formation of domains of closure in ferroelectric ultrathin films and superlattices. He has also set the standards for the computation of band offsets and Schottky barriers from first-principles.
Right now, he is involved in the development of “second-principles” methods. The goal is to achieve simulations of tens of thousands of atoms at operating conditions (finite temperature), describing the coupled dynamics of ions and relevant electronic degrees of freedom, and accessing scales and physical phenomena that have never been investigated so far with atomistic details and first-principles accuracy.
Spanish National Research Council (CSIC)
Dr. Daniel Sánchez-portal
Head of the Modelization and Simulation group at Centro de Física de Materiales CSIC-UPV/EHU, Donostia-San Sebastián
PhD in Condensed Matter Physics in 1998 at the Universidad Autónoma de Madrid, research associate in 1999-2001 at the Physics Department, University of Illinois at Urbana-Champaign, USA and Ramón y Cajal Fellow in 2002-2005 at Centro de Física de Materiales (CFM) CSIC-UPV/EHU in Donostia-San Sebastián, Spain. In 2005 he became a Tenured Researcher at CFM CSIC-UPV/EHU where he has developed his career ever since, becoming a Research Professor in 2018. He was elected Fellow of the American Physical Society for his contribution to the development of methodologies for electronic structure calculations in 2016.
His expertise and research interest cover the methodology of DFT based first-principles electronic structure calculations and their application to the study of nanostructures and surfaces. He is currently focused on the study of the electronic properties of covalent molecular networks and graphene nanostructures on surfaces in collaboration with several experimental groups, and the application of TDDFT and other first-principles techniques to problems in nanoplasmonics and ultrafast electron dynamics at surfaces. He has published over 160 scientific papers with a quite a large impact.
Research ID: https://www.researcherid.com/rid/E-5858-2010
Projects Main Objectives
The implementation of new solutions in SIESTA will increase its predictive capacity in the calculation of material properties. The aim is improving the accuracy of the code and allowing the prediction of specific material properties that are not currently accessible.
Functionalities and methods that are being implemented within the SIESTA code or as post-processing tools are:
- Implementation of new functional exchange of correlation (Vxc); hybrid functionals — (CSIC, UC)
- Implementation of Time-Dependent Functional Density Theory (TDDFT) — (CSIC, CIC nanoGUNE)
- Wannier functions in SIESTA. Improvement in the process of Wannier function minimization — (UC)
- GW approximation — (CSIC)
- Band unfolding — (CSIC)
Part of the project tasks are devoted to improve the code robustness and efficiency:
- Creation of a test farm — (SIMUNE, CSIC, UC, CIC nanoGUNE)
- Improve key algorithms to increase in the code efficiency — (CIC nanoGUNE)
- Improve code documentation — (SIMUNE, CSIC, UC, CIC nanoGUNE)
The Graphical User Interface (GUI) ASAP is under development as part of the SIESTA-PRO project. We are designing an intuitive GUI that allows users to effectively learn how to use SIESTA code and get the best out of it.
Currently, efforts are devoted to the development of two specific modules,
ASAP Input Builder: Section of the GUI to select the variables controlling the approximations implemented in the SIESTA code. The alternative manual edition of the input file (.fdf) is also being implemented in the GUI.
ASAP Output Analysis (SIMUNE, CSIC, CIC nanoGUNE): Implementation of a set of tools to visualize relevant electronic material properties from SIESTA output files:
- Band Structure (& fatbands)
- Density of States (total and projected)
- Crystal Orbital Overlap Population (COOP) & Crystal Orbital Hamilton Population (COHP)
- Band unfolding
Visit the ASAP software page to know more a about it.
ASAP beta testers wanted!
SIMUNE is looking for collaborators to help us evaluating, testing and giving us feedback during the software development process
Please contact us if you are interested in getting access to ASAP.
SIESTA code makes use of pseudopotentials to describe the effects of the nuclei and core electrons of the atoms in the system. A basis set is used to describe the valence electrons. Thus, the quality of a SIESTA calculation strongly depends on the quality of the used pseudopotentials and basis sets.
SIMUNE has generated a database of TRANSFERABLE pseudopotentials. And, to get the best from SIESTA, we have also created OPTIMIZED basis sets for several elements of the periodic table (SIMUNE, CIC nanoGUNE).
Download SIESTA pseudopotentials and basis sets from our database.
Installing SIESTA can sometimes be tedious and difficult. SIMUNE created SIESTA-Docker images to have SIESTA up and running on a machine in just a few steps.
Contact us to request SIESTA images for Docker and run your simulations.
Now SIESTA can be run on Windows. Contact us to have access to the SIESTA executable for Windows 10.
SIESTA package allows to extract several physical information about your target system. However, due to its complexity, it can be challenging to use it properly. Even the installation is not always a trivial task. Thus, it is important for the SIESTA community to have a place to gather and share information and discuss different SIESTA-related topics.
If you have questions or just doubts about SIESTA, please visit the SIESTA Forum.
Extensive SIESTA documentation for users as well as for developers has been developed during the years. We are dedicating efforts to collect existing material and create new documentation that will be available in the SIESTA Wiki.
SIMUNE has received funds to develop the project: “SIESTA-PRO – Spanish Initiative for Electronic Simulations with Thousands of Atoms: Open Source code with professional support and warranty”.
The project (RTC-2016-5681-7) has been funded by the Spanish Ministry of Economy, Industry and Competitiveness and has been co-financed by the European Structural and Investment Funds with the objective to promote technological development, innovation and quality research.
