Objective Charge transfer (CT) processes play an important role in photosensitizers and photocatalytic reactions that have found great potential in solar energy conversion and enviromental remediation. Density Functional Theory (DFT) is the archetype method to perform all kind of computational simulations due to its favorable combination of efficiency and accuracy. CT processes are among the most difficult challenges for DFT and currently a reliable, efficient and size-extensive method is missing. The goal of this project is developing a new family of long-range corrected density functionals for the quantitative description of CT excited states that also achieves better global performance of other properties. The current approach employs a physically sound strategy based on using density-related properties to construct attenuating functions, avoiding the undesirable biases produced by parameter fitting. By correcting CT description, the new functionals hold the promise to extend its applicability to a wider range of properties and pave the way towards the development of all-purpose functionals. Fields of science engineering and technologyenvironmental engineeringenergy and fuelsrenewable energysolar energynatural sciencescomputer and information sciencescomputational scienceengineering and technologyenvironmental engineeringenergy and fuelsenergy conversion Programme(s) H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility Topic(s) MSCA-IF-2014-GF - Marie Skłodowska-Curie Individual Fellowships (IF-GF) Call for proposal H2020-MSCA-IF-2014 See other projects for this call Funding Scheme MSCA-IF-GF - Global Fellowships Coordinator UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA Net EU contribution € 239 191,20 Address BARRIO SARRIENA S N 48940 Leioa Spain See on map Region Noreste País Vasco Bizkaia Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Total cost € 239 191,20 Partners (1) Sort alphabetically Sort by Net EU contribution Expand all Collapse all Partner Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement. THE REGENTS OF THE UNIVERSITY OF CALIFORNIA United States Net EU contribution € 0,00 Address FRANKLIN STREET 1111 12 FLOOR 94607 OAKLAND CA See on map Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Total cost € 160 130,40