|Posted on July 2, 2010 at 9:52 AM|
I'm currently attending the Electronic Structures: Principles and Applications (ESPA) conference, which in its 7th edition is held in Oviedo (Asturias). Here I was given the opportunity to communicate the last results we have obtained for a-few-electron harmonium. We are gettting close to obtain new benchmark data which will be used in the next months to calibrate the performance of different electronic structure methods and DFT functionals. These results involve three-electron harmonium. We need to go to larger number of electrons ( four and five) in order to provide more relevant data which can be used to develope new DFT and DMFT functionals. Let us hope we can find supercomputing facilities in order to carry out this research.
This presentation is available here.
|Posted on June 22, 2010 at 10:13 AM|
This week I'm in Paris, in the conference dedicated to the twenty years of the electron localization function (ELF) and to Bernard Silvi in occasion of his retirement. I gave a talk on an approximation to the ELF using natural orbitals. We will be submitting the work soon. Here the pdf of the talk.
Outside the Louvre with Carlo Gatti, Jose Manuel Recio and Ángel Martín Pendás (from left to right).
|Posted on June 10, 2010 at 5:15 AM|
A particular course-conference in Dubrovnic has given me the opportunity to give a small course on Molecular Vibrations, enjoy the nice weather and the excellent food in the oldest fortified city by the Mediterreanian (from Middle ages).
Here you can download the presentation.
|Posted on June 2, 2010 at 1:21 AM|
I'm back from Berkeley's. A nice conference dedicated to Fritz Schaefer III, with outstanding speakers (Becke, Burke, Yang, Mazzioti, Helgaker, Morokuma, Grimme, Scusseria and Ruud among others). I presented a poster there but didn't have much audience [sic]. I have to admit it's not the best poster I have ever done. Anyway... I leave it here in case it may be of your interest.
On the ludic side, I was trekking in Yosemite, driving through Napa Valley (wine region) and biking on SFO. A nice experience.
|Posted on April 9, 2010 at 7:42 PM|
I already have most tickets for the summer conferences. Starting the last week of May, I go to 'Molecular Quantum Mechanics 2010' held in Berkeley where I will present a poster on the work on two-electron harmonium. Five days after my comeback I will fly to Dubrovnik for MATCH/CHEM/COMP 2010, where I will give a small course on molecular vibrations. One week after I will be going to Paris for the 20th anniversary of the ELF, a conference dedicated to Bernard Silvi, there I will present a joint work with Bernard on a natural orbital approximation for the calculation of the ELF. A few days later I will be travelling to Oviedo for a new edition of ESPA, where I will communicate on the two- and three-electron harmonium results. I close this summer tour with a short communication on the same topic at the so-called Girona Seminar, this edition devoted to electron density, density matrices and DFT. I will try to upload the pdfs of all these contributions in due time.
|Posted on March 18, 2010 at 1:42 PM|
Peer review process is what keeps the wheel turning. Since science has turned mostly into a publish or perish race, peer review process is more important than ever. However, despite the importance of peer-review process it hardly gets any compensation whatsoever. This is why many scientists simply choose not to review manuscripts or feel themselves forced to do it (sometimes just to keep the editor of their paper-to-be happy) and, busy as they are, they may write a lousy last-minute report. Who is to blame?
First of all, the potential reviewer i.e., the scientist. Every researcher should serve as a reviewer, at least to cover the demand of reviewers her/his papers generate. Therefore, it is rather natural to assume the amount of papers to review should be somehow proportional to the amounts of papers published. And not only review the paper, but he should also make a careful reading of the manuscript and write a critic report.
The editorials also bear part of the guilt. Publishing a paper is a complex task, in which several people are involved, all of them receiving some contribution but the reviewer. (I work on the assumption every researcher gets paid for his work.) Some compensation (not necessarily economical) to the reviewer is essential, something more than just the usual acknowledgement letter, the Merry-Xmas card or the journal's calendar.
Last but not least, the scientific community as a whole. This sort of compensation I claim for reviewers should also be reflected in their CV. Many people write in their CV an extensive, sometimes neverending, list of journals in which they serve as reviewers, but hardly anyone analyzing that CV pays any attention (or attributes any merit) to that. I read today the suggestion of some people (see also this) to introduce a Hirsch-like index for reviewers. That would be already something, but of course, we should ourselves start giving some value to such index.
|Posted on January 13, 2010 at 12:52 PM|
Today we got the news from JCTC, our paper on CCSDR(3)/MM method got accepted!
Sneskov K., Matito E., Kongsted J., Christiansen O.; Approximate inclusion of triples excitations in combined coupled cluster/molecular mechanics: Calculations of electronic excitation energies in solution for acrolein, water, formamide, and N-methylacetamide. J. Chem. Theory Comput. (accepted)
In this paper, a coupled-cluster based high-level hybrid model CCSDR(3)/MM is proposed for very accurate prediction of electronic excitation energies of molecules in solution. The method, implemented in DALTON, is tested for acrolein, water, formamide, and N-methylacetamide in aqueous solution.
Now the paper is available online.
|Posted on January 11, 2010 at 7:14 PM|
After the sucess of the approach developed for benchmark calculations of two- and three-electron harmonium atoms, we decided we needed supercomputing facilities in order to carry out the calculation of four- and five-electron species. Thus, we have just submitted a 'test activity' to the Mare Nostrum to demonstrate the parallelizability of our code.
The code uses appropiate extrapolation schemes, full configuration interaction (FCI) calculations employing systematic sequences of spherical Gaussian primitives with even-tempered exponents shared by functions of different angular momenta. It affords ground-state energies of the two- and three-electron harmonium atoms with a few-micro-Hartree accuracy that is sufficient for calibration and benchmarking of approximate electron correlation theories of quantum chemistry. This work (Matito, Cioslowski, Vyboishchikov) has been submitted to publication.
|Posted on January 8, 2010 at 12:03 PM|
Finally, I decided for a change in the way I present my scientific results in the net. So far, I simply put a collection of the papers published, the list of research topics and some software. The idea is to keep these items and extend it with a brief CV and my scientifc plans (calendar).
In addition, there will be the Home page which I want to use as a blog, with different entries about the daily research carried out, interesting references or new research topics. Comments will be accepted in this part of the webpage, and they are actually encouraged!