FUNDAMENTAL DEVELOPMENTS IN THE SIMULATION AND CHARACTERISATION OF DYNAMIC PROCESSES OUTSIDE THE BALANCE IN MOLECULAR SYSTEMS: MATERIALS FOR ENERGETIC APPLICATIONS

Operation co-funded by EU cohesion policy (European Regional Development Fund (ERDF)) under the programme Multi-regional Spain - ERDF (2014ES16RFOP002), managing authority: Subdirección General de Gestión del FEDER, de la Dirección General de Fondos Europeos del Ministerio de Hacienda.. The source names no beneficiary for this operation. Location: Zaragoza Province (NUTS ES243); Spain. Budget: total eligible expenditure EUR 24,200; EU co-financing EUR 12,100 (co-financing rate 50%), as stated by the source. Runs 2014-01-01 to 2016-12-31. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its summary names quantum technology. Summary from Kohesio (English machine translation by the source): UNDERSTANDING MATTER OUT OF BALANCE IS A GREAT CHALLENGE FOR SCIENCE AND ENGINEERING. The Precision TREATMENT, AND THE DETAILED COMPRENSION OF THE QUANTICAL DINAMIC IN ABIERT SYSTEMS (for example, the EVOLUCTION OF THE EQUILIBRIO OF A SYSTEM Immersed In A Complex Nanostructured Environment), Is CRUCIAL to Determine Ownerships and the FUNCIONALITY OF nanometric ESCOSITIVE DISPOSITIVES, or nanostructured MATERIALS IN GENERAL. NON'T currently exist any detailed, effective and accurate model that descriminates, from FIRST PRINCIPES AND microscopic ESCALA, the DINAMIC of decoherence and dissipation in quantum systems of many bodies. WE'LL TRY TO FILL THIS GAP. WE WILL COMBINE THE THEORIES OF OPEN QUANTIC SYSTEMS (OQS), PROCESSES OF NON-BALANCE, THEORY OF OPTIMAL QUANTUM CONTROL (QOCT), AND ELECTRONIC STRUCTURE (FROM THE BEGINNING, SPECIFICALLY THROUGH THE THEORY OF THE FUNCTIONAL TIME-DEPENDENT DENSITY, TDDFT), TO BE ABLE TO ATTACK THE AFOREMENTIONED APPLICATIONS, AND IN GENERAL TO ATTACK TWO MAIN SCIENTIFIC CHALLENGES: I) CHARACTERISE THE MATTER OUT OF BALANCE, AND II) CONTROL THE PROCESSES IN THE MATTER AT THE ELECTRONIC LEVEL, IN ORDER TO OPTIMISE THE PROPERTIES OF THE MATERIALS. The PROJECT INCLUDs THEORICAL, methodological, AND APPLICED OBJECTIVES: WE PROPOSE A NEW METHODOLOGY THAT COMBINES OQS AND QOCT WITHIN THE FRAMEWORK OF TDDFT, THUS CREATING “THE REFERENCE TOOL OF MODELING FROM THE BEGINNING FOR THE DYNAMIC OF NON-BALANCE”. WE WILL ADDRESS FUNDAMENTAL ASPECTS OF THE ELECTRON-NUCLEUS INTERACTION OR, MORE GENERALLY, THE INTERACTION BETWEEN CLASSICAL AND QUANTIC PARTICLES (SUCH AS THE STADISTIC MECHANICS OF CLASSICAL-QUANTIC HYBRID SYSTEM, PURITY AND DECOHERENCE IN SUCH SYSTEMS, THE EHRENFEST ESTOCASTICO MODEL, ETC.). The use of quantum-classic models is an IMPLICITAY NECESITY for many of the applications. METHOD: The NEW numeric tools will be implemented in the OCTOPUS CODIGO, and will be freely offered to the SCIENTIFIC COMMUNITY involved in the development of [shortened; the full text is on the Kohesio page]

Original source.

Source: Kohesio (EU cohesion policy projects), European Commission, Directorate-General for Regional and Urban Policy (DG REGIO). Retrieved 2026-10-21. Licence: CC0 1.0 (Cohesion Open Data Platform, dataset 2014-2020 Kohesio projects). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: public domain dedication (CC0 1.0).

AI-assisted summary: The project focuses on simulating and characterizing dynamic processes in molecular systems for energetic applications, co-funded by the EU with a budget of EUR 24,200. It took place in Zaragoza Province, Spain, from January 2014 to December 2016. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.