OPTIMISATION AND MICROSCOPIC MODELS FROM THE BEGINNING

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 42,350; EU co-financing EUR 21,175 (co-financing rate 50%), as stated by the source. Runs 2018-01-01 to 2022-09-30. 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): THIS PROPOSAL COMBINES THE FIELDS OF OPTIMIZATION AND FIRST PRINCIPLES THEORIES FOR ELECTRONIC STRUCTURE RESEARCH, IN TWO WAYS: (1) USE OF OPTIMIZATION TECHNIQUES TO IMPROVE FIRST PRINCIPLES THEORIES AND (2) USE OF OPTIMIZATION TECHNIQUES IN COMBINATION WITH FIRST-PRINCIPLES THEORIES IN ORDER TO OPTIMIZE PROCESSES. THE FIRST LINE CONSISTS OF USING OPTIMIZATION STRATEGIES TO IMPROVE ELECTRONIC-STRUCTURE THEORIES BY FINE-TUNING THE APPROXIMATED OBJECTS OF THESE THEORIES. THIS MEANS TWO RESEARCH PROJECTS: (1) EXPLORING A NEW ROUTE TO THE IMPROVEMENT OF THE EXCHANGE-AND-CORRELATION FUNCTIONAL (XCF) APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY (DFT), AND (2) IMPROVING LOWER-COST LEVELS OF THEORY, FROM RESULTS OBTAINED WITH HIGHER-COST ONES, WITH THE HELP OF OPTIMAL CONTROL THEORY (OCT). THIS MATHEMATICAL SCHEME CAN BE USED TO ADJUST A GIVEN LEVEL OF THEORY, TO MATCH THE RESULTS OBTAINED WITH A BETTER ONE. THIS CAN BE USED, FOR EXAMPLE, TO STUDY THE MEMORY DEPENDENCE OF THE TIME-DEPENDENT XCF. THE SECOND LINE WILL PURSUE COMBINING FIRST-PRINCIPLES TIME-DEPENDENT ELECTRONIC STRUCTURE THEORIES WITH QOCT. SOME GOALS: (1) OCT WITH TIME-DEPENDENT DFT IN COMBINATION WITH MAXWELL'S EQUATIONS; (2) OCT WITH TDDFT IN COMBINATION WITH A QUANTUM DESCRIPTION OF THE ELECTROMAGNETIC FIELDS: (3) OCT FOR HYBRID QUANTUM-CLASSICAL SYSTEMS (IN PARTICULAR, FOR NON-ADIABATIC MOLECULAR DYNAMICS SCHEMES), AND (4) OPEN HYBRID QUANTUM-CLASSICAL SYSTEMS: THEORY AND CONTROL. FOR THESE TWO LAST CASES, WE WILL MAKE USE OF THE GEOMETRIC FORMULATION DEVELOPED BY US IN THE LAST YEARS, THAT ALLOWS THE TREATMENT OF FINITE DIMENSIONAL QUANTUM SYSTEMS WITH A FORMULATION THAT IS SIMILAR TO THE ONE USED FOR CLASSICAL SYSTEMS, WHICH PERMITS AN EASY MERGER OF THE TWO. THOSE TWO RESEARCH LINES WILL BE COMPLEMENTED BY A THIRD WORK PACKAGE DEDICATED TO THE IMPROVEMENT OF THE NECESSARY COMPUTATIONAL TECHNIQUES TO CARRY ON THE PROJECT.

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 operation titled "OPTIMISATION AND MICROSCOPIC MODELS FROM THE BEGINNING" is co-funded by the EU under the Multi-regional Spain programme, with a budget of EUR 42,350. It runs from January 1, 2018, to September 30, 2022, focusing on optimization techniques in electronic structure research. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.