Dr. Eduard Matito

Quantum Chemistry


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3-RDM approximations under the microscope

Posted on February 18, 2017 at 1:10 PM

For a system of fermions subject to one and two-particle forces the exact energy can be completely expressed in terms of the second-order reduced density matrix (2-RDM). Many authors have attempted to calculate the ground-state energy from the 2-RDM because it is a much simpler object than the electronic wavefunction. The use of the variational method to calculate the energy of a system involves the modification of the 2-RDM subject to the N-representability conditions. Among them, the contra...

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Dynamic and Nondynamic Correlation Indicators

Posted on November 11, 2016 at 11:10 AM

The concept of electron correlation goes back as far as 1934, to the early stages of quantum-mechanics methods development, before the advent of coupled-cluster, CASSCF or density functional methods. Initially it was defined as the energy difference between the exact result and the Hartree-Fock energy bu...

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All-Metal Antiaromaticity!

Posted on May 6, 2016 at 3:25 PM

Aromaticity is an ubiquitous term in chemistry referring to the cyclic electron delocalization that leads to energy stabilization, among other particular properties. Its antonym is antiaromaticity, which was coined by Breslow to refer to situations where "electronic delocalization is destabilizing". In the past years, the synthesis of new aromatic compounds of inorganic nature has shaken the traditiona...

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An Aromaticity Index For Large Rings

Posted on February 12, 2016 at 11:25 AM

Porphyrins are ubiquitous pigments in nature, playing prominent roles in several biological processes. Expanded-porphyrins are also versatile compounds giving rise to a plethora of twisted Möbius aromatic structures that give rise to Hückel-to-Möbi...

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Exhaustive Benchmark Test For Natural Orbital Functional Theory

Posted on November 17, 2015 at 10:55 AM

The most popular method in computational chemistry is density functional theory (DFT). For the past thirty years DFT has become the preferred method over ab initio calculations due to its cost-efficiency favorable ratio. Despite its success, the development of new DFT functionals is an arduous task because the physical interactions entering the Hamiltonian have to be expressed in terms of the electron density and, such expressions only exist for the external potential (e.g. the attract...

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Bonding Description of the Harpoon Mechanism

Posted on November 11, 2015 at 6:25 PM

The formation of molecules through the harpoon mechanism occurs from the interaction of two fragments, one with a low ionization potential (IP) and another that has a large electron affinity (EA). The reactants approach each other and, at a certain distance, an electron from the fragment with low IP harpoons the fragment with large EA, giving rise to a rapid electron-transfer process that is triggered by the Coulomb ...

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Review on Aromaticity and Electron Delocalization

Posted on September 6, 2015 at 12:00 PM

We have recently published together with Ferran Feixas, Jordi Poater and Miquel Solà a review on Chemical Society Reviews (from ...

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The Electronic Structure of the Al3 Anion: Is it Aromatic?

Posted on June 19, 2015 at 9:25 PM

Our first article since I joined the Basque Country has just appeared online. The work has been carried out in close collaboration with Txema Mercero, Jesus Ugalde, Fernando Ruiperez, Xabi Lopez and Ivan Infante. The paper deals with the aromatic character of Al3- in various electronic states. Highly-accurate ab initio calculations (CASSCF) were performed in the lowest-lying singlet, triplet...

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PhD Student position in Computational Chemistry

Posted on June 17, 2015 at 9:50 AM

PhD-student position available to perform the doctoral thesis in Donostia (Spain) under the supervision of Dr. Eduard Matito to work on some of the these subjects: (i) development of new DFT functionals; (ii) chemical bonding and aromaticity from electron delocalization measures. Dr. Matito works in the Donostia International Physics Center (DIPC) leading a group of four people that is part of a bigger laboratory working in diverse research subjects including method development, aluminum (III...

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NLOP-DFT awarded with the MINECO project

Posted on May 21, 2015 at 9:50 AM

In the last years we have been working together with Josep Maria Luis on the ability of density functional theory (DFT) to reproduce nonlinear optical properties (NLOP). We started by studing the so-called catastrophe of DFT to reproduce polarizabilities and second-order polarizability on long conjugated chains as the size of chain increases. We supervised together the Bachelor Thesis of Natalia Abulí and recently the Erasm...

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