Dr. Eduard Matito

Quantum Chemistry

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Marie Curie Postdoc Grants

Posted on March 28, 2013 at 11:40 AM

The call for the Marie Curie Actions (MCA) for postdoctoral grants opened recently. There are two postdoctoral fellows that we can host in our group:


- European candidates: International European Fellowship (IEF).


- Non-European candidates: International Incoming Fellowship (IIF).


The candidates should have an excellent CV (these grants are very competitive) and they should write a 25-page project proposal. Despite we are looking for candidates to work on a DFT/DMFT development project we are also interested on candidates with his own idea for a research project. We would provide guidance to write the application (the group is experienced on writing MCA proposals) and the group would host the fellow and provide him with all the resources needed to carry out the research project.


          Interested candidates: please contact ematito(at)gmail.com before 30th of June                                                                                 

Next station: Brussels

Posted on February 9, 2013 at 6:35 PM

Last October I submmitted the project DFTCorr, A New Strategy in DFT: Density Functionals Adapted to Electron Correlation, to the Starting Grant (StG) program from the European Research Council (ERC). I just learnt that my proposal made it to the second stage and, therefore, I will be interviewed in Brussels by the ERC. About 50% of the candidates interviewed are granted. I am glad I could get this far and I will try my best in Brussels.

PhD and postdoc grants for latinamericans

Posted on January 30, 2013 at 6:30 PM

The Carolina Foundation (link and call in Spanish) has opened calls for PhD grants and short postdoc stays (up to three months) for Latinamerican people willing to visit Spain. The University of Girona is among the host institutions and it helps cofinancing the doctorate studies.


Candidates interested on working with me (see a possible topic) at the Institute of Computational Chemistry and Catalysis in the University of Girona should contact me (please include a CV) at least three weeks before the deadline (19th of April 2013).

The Basque Connection

Posted on January 21, 2013 at 7:00 PM

Update: You can download the talks from this link.

In 2011 I did my third postdoc stay in Prof. Ugalde's group at the Euskal Herriko Unibertsitatea (EHU). Last week three researchers from this group visited our institute. Prof. Mario Piris, Dr. Jon M. Matxain and Dr. Fernando Ruipérez spent the whole week in Girona working with Dr. Pedro Salvador, Eloy Ramos and myself.


Since I left Donosti I pay a visit to the group once in a while (I visited the group on Spring and Autumn 2012), so now I was happy to host some basque visitors in Girona. The topic of the Career Integration Grant (CIG) I was granted in 2011 focused on the study of density matrix functional theory (DMFT) and its applications, and thus the collaboration with Basque country is particularly relevant. Since Prof. Piris joint the EHU, the group of Prof. Ugalde is actively working on a particular form of DMFT known as the natural orbital functional theory (NOFT) through the development and application of Piris-NOFs (PNOF). Recently, I programmed a parallel (MPI) version of PNOFid code which yields very promising efficiencies. Hence, together with the people at the EHU we obtained computer time at the Mare Nostrum (MN) supercomputer center (more than one million hours were granted on different PNOF projects thus far). These hours have been used to prove PNOF5 capabilities in small biological systems and transition metal complexes. This year three publications will be submitted concerning these topics.




Now, together with Dr. Pedro Salvador and Eloy Ramos, we are analyzing the performance of PNOF5-PT2 (the ontop second-order perturbation correction to PNOF5, recently implemented by Prof. Piris) as a benchmarking tool. To this aim, we have requested more computer time in MN in order to test PNOF5-PT2 in a series of difficult molecular systems.


In addition, also with Pedro, Eloy and Mario, we are also improving the convergence speed with PNOF5, which is the main weakness of the method. And, last but not least, we have also applied our recently developed spin decomposition scheme to PNOF5. Interestingly, this scheme does not only unveils the limitations of PNOF5 to attain the local atomic spin value upon dissociation, but it also points out which part of PNOF5 functional needs to be improved to fulfill this property. Therefore, local spin values can be used as an stringent test for DMFT and DFT functionals. The reduced number of such tests makes this finding particularly relevant for the development of new functional expressions.

Gottingen

Posted on December 14, 2012 at 1:35 PM

This week I was invited to visit the group of Ricardo Mata in Göttingen. They are working in many fields, from Molecular Dynamics to local correlated methods. They even programmed a molecular application for android that can open xyz and pdb files, design new molecules and optimize them with a force field. The program has been downloaded over 8000 times!


Recently, together with his postdoc Diego Andrada, they started to work in the fields of molecular bonding and aromaticity. Therefore, they became interested in the research of our group, which I tried to summarize in a seminar. I talked about the works I carried out in collaboration with many people (see talk) and the ESI-3D program, which I developed during the last years. Recently, I have been working on the update of this software which include many new possibilities. This new version will be released any time soon.


                                                 


Over the weekend I also shortly visited Frankfurt and its Weihnachtsmarkts, which I missed from the time I spent near Berlin. 

Parallel working

Posted on December 14, 2012 at 12:55 PM

 

The use of parallel architectures opens the possibility to address challenges that would be impossible otherwise. The biggest supercomputer in Catalonia is Mare Nostrum, which has been recently extended with Mare Nostrum 3 and belongs to the Barcelona Supercomputer Center (BSC). I have benefited from BSC resources in the past and currently I'm involved into two projects granted by BSC: 

 

- Benchmark Calculations on Few-Electron Harmonium Atoms. 

- Transition metal chemistry with PNOF5.


The first deals with the continuation of the benchmark calculation for harmonium we started with Jerzy Cioslowski during my postdoc in Szczecin. Now thanks to Krzysztof Strasburger we have a method which not only provides highly accurate energetics but also wavefunctions. The time granted in this period we partially cover our computational needs to deal with four-electron harmonium. These results will be used to calibrate and develop new DFT functionals. Indeed, the three electron results have already been used to elaborate the Starting grant project proposal DFTCorr

The second project is the continuation of the applicability of PNOF5 code of Mario Piris (recently parallelized by me) to molecular relevant systems. First we focus on small biological systems now we turn our sight to transition metal chemistry. This work is tightly related to the Marie-Curie Career-Integration-Grant Project that I was awarded in 2011. Other people in the IQCC has been granted computational time in BSC.


                                                        



In addition, lately I had the opportunity to attend a free course on parallel computing. In the course they gave the basics of OpenMP, MPI and many debugging tools to enhance the performance of a parallel code. Some of these tools will be soon installed in our own cluster and they will be certainly used to tune the programs behind the aforementioned projects. 

DFTCorr

Posted on October 19, 2012 at 8:05 PM

Last wednesday I submmited the project DFTCorr, A New Strategy in DFT: Density Functionals Adapted to Electron Correlation, to the Starting Grant (StG). The European Reserach Councill finances a few excellent research projects of young scientists (maximum 7 years from PhD defense) through the StG call. It took quite a lot of time to prepare the proposal and I am literally exhausted after this last three-week effort. I want to thank the twenty people who patiently read and reviewed various versions of my proposal. Thank you all for your help!!

                                   


Now it's time for a short break. I go trekking to the Basque Country for a week time or so. 


Back in Donosti

Posted on September 30, 2012 at 3:35 PM

This september I went back to Donosti. I'm involved in an on-going project with many people from Jesus Ugalde's group, which aims at paralellizing the PNOF program of Mario Piris. So far, we had parallelized the main bottleneck of the program (the utilization of two-electron integrals to construct the pseudo-Fockian matrix), producing very high parallelization performance yields. However, as the number of cores increases, other processes in the code gain importance and these yields drop. The aim on this three-week incursion in Donosti has been the parallelization of the second most important process in the code. The Donosti InternationalPhysics Center (DIPC), which had employed me in the past, paid for my expenses.


                                             


In addition, I have also been busy writing the second Barcelona Supercomputer Centre (BSC) application on PNOF5 calculations. This time, we turn our sight to transition metal (TM) complexes, in a project which would be the very first one to address TMs from a density-matrix functional theory (DMFT) perpective (actually PNOF5 it is not a pure DMFT approach, it is rather an effective-pairing theory but the different is subtle). Little by little PNOF5 it is making its own way among other computational chemistry tools.


Finally, together with Pedro Salvador and Eloy Ramos we have also been working on the local spin decomposition of a few PNOF functionals. Interestingly, the local-spin decomposition has reaveled itself as an stringent test for the cumulant part of the second-order density matrices, and this decomposition has been used to unveil some limitations of natural orbital functionals.


Now I'm back in Girona, and full-time focused on writing the Starting Grant. Results are ready. The idea is clear. Some people have give his opinion on the topic. Some writing has been done. I just need to polish the whole thing in the next few weeks.

Prague & Summer

Posted on September 30, 2012 at 3:25 PM

This year's (most likely) last conference have been in Prague. I attended EUCheMS together with many other people from the Institute of Computational Chemistry and Catalysis (IQCC). I gave a talk on the electronic characterization of electrides and presented a poster on the work of reduced density matrices which will be submitted anytime soon.

These conference days have been a sort of short fake vacations, since I am employing my vacations days in the elaboration of Starting Grant proposal. I shall give a more detailed description of the project in a forthcoming post.

Besides, since last July Mauricio Rodriguez joined the IQCC, and he will be working on the development of density and density-matrix functionals, the subject of the Career Integration Grant. Together with Marc Garcia and Eloy Ramos, they have produced a wealth of data that will be used as a proof of concept for the Starting Grant proposal.


                                      

Call for PhD national grants opened

Posted on August 8, 2012 at 9:00 AM

The call for the Catalan Governtment PhD grants (FI2012) is opened. In our group we are looking for good candidates to work mainly on a DFT development project (see this link) who can apply for such grants. However, candidates with more chemistry-oriented preferences are also welcome to join other research lines in our group. The requisites include:

- BSc. on Chemistry, Physics or Mathematics.

- Having a Master of Sci. with completion date between 1st of January 2010 and 31st of December 2012.

- Not having a PhD.

- The grades on your BSc. should be above 2.00 according to our 'national rates'. You can find the conversion rates for your country in the following link (see pages 15-24).

Interested candidates should send their CVs (including a grade count as explained above) to ematito(at)gmail.com before 10th of September.


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Dr. Eduard Matito (ematito[]gmail.com)

Donostia International Physics Center (DIPC).

Paseo Manuel de Lardizabal 4.

20080 Donostia (Euskal Herria), Spain.

Phone: +34943015341