Calculating the electronic structure of matter

With a theoretical and practical approach, the school funded by ESPCA-FAPESP discusses advanced computational methods to resolve problems related to new materials with applications in the areas of energy and the environment.

By Fábio de Castro

Agência FAPESP – The computational methods used to calculate electronic structures also allow for study of new materials with properties that have applications in areas such as engineering, biology, medicine and chemistry.

Over two weeks, Brazilian and foreign students and researchers had direct contact with the scientists that have created some of the main codes currently used to calculate electronic structures while simultaneously facing the practical challenge of applying these methods to problems related to new materials with application in the areas of energy and the environment.

Held under the auspices of the São Paulo School of Advanced Sciences (ESPCA) – a FAPESP sponsored program - São Paulo School of Advanced Sciences on Computational Materials Science for Energy and Environmental Applications was held from September 5-16 at Universidade Federal do ABC (UFABC), in Santo André (SP).

The event was organized by UFABC in collaboration with the International Center for Theoretical Physics Abdus Salam (ICTP) – a United Nations Education, Science and Culture Organization body, headquartered in Trieste, Italy – and the Third World Academy of Sciences (TWAS).

The event had 13 international speakers – six of which from Italy, two from Spain, two from England, one from Germany, one from the United States and one from Argentina – and 12 Brazilian lecturers from UFABC, Universidade Estadual de Campinas (Unicamp), Universidade de São Paulo (USP) and from institutions in Rio de Janeiro, Minas Gerais and Pará.

“This group of speakers included some of the most renowned researchers in the area computational simulation of electronic structures – some of which have changed the manner in which research is conducted in their area, creating some of the most widely used computation methods for this end,” says Edison Zacarias da Silva, professor in the Department of Condensed Physics Matter at the Gleb Wataghin Physics Institute at the Universidade Estadual de Campinas (Unicamp) and one of the coordinators of ESPCA.

The event had 63 participants: 23 from abroad and 40 from Brazil. Among the Brazilians, 25 were from São Paulo State. The foreigners were from Argentina, Colombia, Chile, Peru, Bolivia, Uruguay, Cuba, South Africa and Cameroon.

“The majority of the 63 participants had already had contact with one of the electronic structure  methods and understands them with some depth. But during ESPCA, they had access to eight distinct methods, each with different potentialities. Working with this array of methods in direct contact with some of their creators was a unique opportunity,” Silva told  Agência FAPESP.

Calculating the electronic structure allows for computational simulation of new materials or an understanding of the structure formed by the atoms of materials that already exist.

“In addition to allowing for a study of electronic structure, these methods offer a foundation for other calculations that we can describe as plug-ins to these methods. These extensions of the methods allow for the study of other possibilities associated with the materials, including more sophisticated systems. With this, it is possible to incorporate electronic extensions to the study that are capable of generating simulations, for example, of the dynamic of atoms in movement,” he explains.

These extensions are very important for the study of structures that have the potential for application in problems involving energy or the environment – such as finding new materials for batteries or for production of catalyzers, for example. The students attending the school were exposed to a wide array of methods that allow for treatment of innumerous problems.

“In the mornings, they had lectures by the creators of these methods and with the scientists that developed the associated structures. After coming in contact with the method, they could put what they learned into practice in the afternoons at the two computational laboratories at UFABC. The dynamics of the activities are very rare and certainly unprecedented on the continent,” affirms Silva.

Rare events

In addition to the lectures and the intense practical activity, the students attended a round table that discussed the relationship between the development of methods for calculating electronic structures and the possible applications in industry under the perspective of the Brazilian and international markets.

“We discussed many opportunities that could emerge for researchers working in these areas. The participants had a lecture on research opportunities in Brazil and mainly in the state of São Paulo in the area of computational simulations of electronic structure,” explains the coordinator of the school.

The development of new materials in industry is often researched based on trial and error with the calculation of electronic structures, the researchers seek to understand the basic principles that generate the special properties of these materials. 

“This is the greatest significance of the use of computational simulations of electronic structure and its extensions. Making simulations of rare events – as catalysis phenomena are, for example – is a very complex problem. With the help of computational methodologies we can describe these phenomena and in understanding the basic principles that guide them, we can adapt and broaden their applications to other processes and other materials,” says Silva.

More information is available at: http://pesquisa.ufabc.edu.br/ascms