• A new PhD position 2021

    June 17, 2021

    Since its appearance, the density functional theory (DFT) has experienced a vast development, establishing nowadays as the most employed tool to tackle many different aspects of the electronic structure of molecular systems. The density functional theory is, in principle, an exact method. It works with functionals, which give the energy or other properties in terms of the electron density n(r). Only a small but essential contribution to the energy, the exchange-correlation (XC) energy, thus far remains unknown as a functional of the density and has to be approximated. In this regard, current density functional approximations are a far cry from predictable, and consequently, they do not show the desirable transferability among properties.

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  • The first article of 2021 has been accepted in Angewandte Chemie

    February 10, 2021

    The first article of 2021 has been accepted in Angewandte Chemie. The main author is Sílvia Escayola, who is doing her joint PhD between the DIPC (working with Dr. Eduard Matito) and the Universitat de Girona (Prof. Miquel Solà and Dr. Albert Poater). The work is a collaboration between these groups and photophysics group of Dr. Casanova (DIPC) and the group of Henry Ottosson.

  • New Visitor: Silvia Escayola

    March 02, 2020

    Welcome to DIPC, Silvia Escayola! She is doing her joint PhD with Prof. Miquel Solà of Universitat de Girona and with the Dr. Eduard Matito about the chemical structure and reactivity of aromatic and antiaromatic excited molecular systems. Silvia will be with us during the whole month.

  • 1st RSA-NLOPDFT meeting - Girona

    February 28, 2020

    Last week we went to Girona to attend our 1st RSA-NLOPDFT meeting at University of Girona (UdG). This meeting was between our group and some members of IQCC. Next eddition of RSA-NLOPDFT meeting will be during this autumn in Donostia.