Q3159626 (Q3159626): Difference between revisions
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(Changed an Item: Edited by the materialized bot - inferring region from the coordinates) |
(Created claim: summary (P836): THE DENSITY FUNCTION THEORY (DFT) HAS FOUND APPLICATIONS IN A WIDE VARIETY OF SCIENTIFIC AREAS, DUE TO ITS REMARKABLE COMBINATION OF EFFICIENCY AND PRECISION. CURRENTLY DFT PLAYS A RELEVANT ROLE, AMONG OTHERS, IN THE FIELDS OF BIOINORGANIC CHEMISTRY, MATERIAL SCIENCE, DRUG DESIGN, BIOCHEMISTRY AND NANOTECHNOLOGY. SO FAR, MANY COMPONENTS OF ENERGY HAVE NOT BEEN ABLE TO EXPRESS THEMSELVES AS DENSITY FUNCTIONALS. AS A RESULT, THE CONSTRUCTION OF NE...) |
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THE DENSITY FUNCTION THEORY (DFT) HAS FOUND APPLICATIONS IN A WIDE VARIETY OF SCIENTIFIC AREAS, DUE TO ITS REMARKABLE COMBINATION OF EFFICIENCY AND PRECISION. CURRENTLY DFT PLAYS A RELEVANT ROLE, AMONG OTHERS, IN THE FIELDS OF BIOINORGANIC CHEMISTRY, MATERIAL SCIENCE, DRUG DESIGN, BIOCHEMISTRY AND NANOTECHNOLOGY. SO FAR, MANY COMPONENTS OF ENERGY HAVE NOT BEEN ABLE TO EXPRESS THEMSELVES AS DENSITY FUNCTIONALS. AS A RESULT, THE CONSTRUCTION OF NEW FUNCTIONALS HAS BECOME A VERY COMPLICATED TASK, OFTEN PARTIALLY RESOLVED BY THE USE OF PARAMETERS ADJUSTED WITH THE HELP OF EXPERIMENTAL VALUES. IN THIS SENSE, IT IS VERY DIFFICULT TO ANTICIPATE THE MAGNITUDE OF THE ERRORS MADE BY THE DFT AND FOR EACH NEW SCIENTIFIC CHALLENGE THE FUNCTIONALS MUST BE CALIBRATED USING RESULTS OF MORE PRECISE THEORIES OF VERY HIGH COMPUTATIONAL COST. The DFT has reached a State of SATURATION, WHERE THE DESIGN OF NEW STRATEGIES TO CONSTRUSE FUNCTIONAL DENSITY WORKING IMPRESCINDIBLE._x000D_ _x000D_ NLOPDFT OBJECT IS USE A GENUINE STRATEGY TO DESIGN NEW FUNCIONAL DENSITY ORIENTATIVES TO THE NLINEAL OPPORTANT OFFERS which leads to the construction of a general functionary that allows them to comply with accurate answers in the most effective application process. THIS STRATEGY IS PHYSICALLY MOTIVATED AND CONSISTS OF THE USE OF VARIABLE QUANTITIES OF THE COMPONENTS OF THE CORRELATION-EXCHANGE FUNCTIONALS REGULATED BY INDICATORS OF ELECTRONIC CORRELATION THAT WERE PART OF THE EXPRESSIONS OF THE FUNCTIONALS. TO SOLVE ONE OF THE MOST IMPORTANT DEFECTS OF THE DFT, DOES THE DESCRIPTION OF THE NONLINEAR OPTICAL PROPERTIES PROMISE TO GIVE THE FUNCTIONALS THE FLEXIBILITY NECESSARY TO DESCRIBE A WIDER RANGE OF PROPERTIES, PAVING THE WAY FOR THE CONSTRUCTION OF A UNIVERSAL FUNCTIONAL. THIS PROJECT PROVIDES THE RECIPE FOR BUILDING A TYPE OF FUNCTIONAL, UNPARALLELED, LOCAL HYBRIDS OF UNPRECEDENTED RANGE, WHICH WILL BE MUCH MORE FLEXIBLE THAN ITS PREDECESSORS. OUR PRELIMINARY RESULTS SHOW A SIGNIFICANT IMPROVEMENT OF FUNCTIONAL HYBRIDS USING THIS STRATEGY. THIS PROJECT WILL MAKE IT POSSIBLE TO TAKE AN IMPORTANT STEP FORWARD IN THE DEVELOPMENT OF DENSITY FUNCTIONALITIES AND DESIGN FUNCTIONALS THAT WILL HAVE A SIGNIFICANT IMPACT ON A LARGE NUMBER OF FIELDS WHERE DFT PLAYS A RELEVANT ROLE. (English) | |||||||||||||||
| Property / summary: THE DENSITY FUNCTION THEORY (DFT) HAS FOUND APPLICATIONS IN A WIDE VARIETY OF SCIENTIFIC AREAS, DUE TO ITS REMARKABLE COMBINATION OF EFFICIENCY AND PRECISION. CURRENTLY DFT PLAYS A RELEVANT ROLE, AMONG OTHERS, IN THE FIELDS OF BIOINORGANIC CHEMISTRY, MATERIAL SCIENCE, DRUG DESIGN, BIOCHEMISTRY AND NANOTECHNOLOGY. SO FAR, MANY COMPONENTS OF ENERGY HAVE NOT BEEN ABLE TO EXPRESS THEMSELVES AS DENSITY FUNCTIONALS. AS A RESULT, THE CONSTRUCTION OF NEW FUNCTIONALS HAS BECOME A VERY COMPLICATED TASK, OFTEN PARTIALLY RESOLVED BY THE USE OF PARAMETERS ADJUSTED WITH THE HELP OF EXPERIMENTAL VALUES. IN THIS SENSE, IT IS VERY DIFFICULT TO ANTICIPATE THE MAGNITUDE OF THE ERRORS MADE BY THE DFT AND FOR EACH NEW SCIENTIFIC CHALLENGE THE FUNCTIONALS MUST BE CALIBRATED USING RESULTS OF MORE PRECISE THEORIES OF VERY HIGH COMPUTATIONAL COST. The DFT has reached a State of SATURATION, WHERE THE DESIGN OF NEW STRATEGIES TO CONSTRUSE FUNCTIONAL DENSITY WORKING IMPRESCINDIBLE._x000D_ _x000D_ NLOPDFT OBJECT IS USE A GENUINE STRATEGY TO DESIGN NEW FUNCIONAL DENSITY ORIENTATIVES TO THE NLINEAL OPPORTANT OFFERS which leads to the construction of a general functionary that allows them to comply with accurate answers in the most effective application process. THIS STRATEGY IS PHYSICALLY MOTIVATED AND CONSISTS OF THE USE OF VARIABLE QUANTITIES OF THE COMPONENTS OF THE CORRELATION-EXCHANGE FUNCTIONALS REGULATED BY INDICATORS OF ELECTRONIC CORRELATION THAT WERE PART OF THE EXPRESSIONS OF THE FUNCTIONALS. TO SOLVE ONE OF THE MOST IMPORTANT DEFECTS OF THE DFT, DOES THE DESCRIPTION OF THE NONLINEAR OPTICAL PROPERTIES PROMISE TO GIVE THE FUNCTIONALS THE FLEXIBILITY NECESSARY TO DESCRIBE A WIDER RANGE OF PROPERTIES, PAVING THE WAY FOR THE CONSTRUCTION OF A UNIVERSAL FUNCTIONAL. THIS PROJECT PROVIDES THE RECIPE FOR BUILDING A TYPE OF FUNCTIONAL, UNPARALLELED, LOCAL HYBRIDS OF UNPRECEDENTED RANGE, WHICH WILL BE MUCH MORE FLEXIBLE THAN ITS PREDECESSORS. OUR PRELIMINARY RESULTS SHOW A SIGNIFICANT IMPROVEMENT OF FUNCTIONAL HYBRIDS USING THIS STRATEGY. THIS PROJECT WILL MAKE IT POSSIBLE TO TAKE AN IMPORTANT STEP FORWARD IN THE DEVELOPMENT OF DENSITY FUNCTIONALITIES AND DESIGN FUNCTIONALS THAT WILL HAVE A SIGNIFICANT IMPACT ON A LARGE NUMBER OF FIELDS WHERE DFT PLAYS A RELEVANT ROLE. (English) / rank | |||||||||||||||
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| Property / summary: THE DENSITY FUNCTION THEORY (DFT) HAS FOUND APPLICATIONS IN A WIDE VARIETY OF SCIENTIFIC AREAS, DUE TO ITS REMARKABLE COMBINATION OF EFFICIENCY AND PRECISION. CURRENTLY DFT PLAYS A RELEVANT ROLE, AMONG OTHERS, IN THE FIELDS OF BIOINORGANIC CHEMISTRY, MATERIAL SCIENCE, DRUG DESIGN, BIOCHEMISTRY AND NANOTECHNOLOGY. SO FAR, MANY COMPONENTS OF ENERGY HAVE NOT BEEN ABLE TO EXPRESS THEMSELVES AS DENSITY FUNCTIONALS. AS A RESULT, THE CONSTRUCTION OF NEW FUNCTIONALS HAS BECOME A VERY COMPLICATED TASK, OFTEN PARTIALLY RESOLVED BY THE USE OF PARAMETERS ADJUSTED WITH THE HELP OF EXPERIMENTAL VALUES. IN THIS SENSE, IT IS VERY DIFFICULT TO ANTICIPATE THE MAGNITUDE OF THE ERRORS MADE BY THE DFT AND FOR EACH NEW SCIENTIFIC CHALLENGE THE FUNCTIONALS MUST BE CALIBRATED USING RESULTS OF MORE PRECISE THEORIES OF VERY HIGH COMPUTATIONAL COST. The DFT has reached a State of SATURATION, WHERE THE DESIGN OF NEW STRATEGIES TO CONSTRUSE FUNCTIONAL DENSITY WORKING IMPRESCINDIBLE._x000D_ _x000D_ NLOPDFT OBJECT IS USE A GENUINE STRATEGY TO DESIGN NEW FUNCIONAL DENSITY ORIENTATIVES TO THE NLINEAL OPPORTANT OFFERS which leads to the construction of a general functionary that allows them to comply with accurate answers in the most effective application process. THIS STRATEGY IS PHYSICALLY MOTIVATED AND CONSISTS OF THE USE OF VARIABLE QUANTITIES OF THE COMPONENTS OF THE CORRELATION-EXCHANGE FUNCTIONALS REGULATED BY INDICATORS OF ELECTRONIC CORRELATION THAT WERE PART OF THE EXPRESSIONS OF THE FUNCTIONALS. TO SOLVE ONE OF THE MOST IMPORTANT DEFECTS OF THE DFT, DOES THE DESCRIPTION OF THE NONLINEAR OPTICAL PROPERTIES PROMISE TO GIVE THE FUNCTIONALS THE FLEXIBILITY NECESSARY TO DESCRIBE A WIDER RANGE OF PROPERTIES, PAVING THE WAY FOR THE CONSTRUCTION OF A UNIVERSAL FUNCTIONAL. THIS PROJECT PROVIDES THE RECIPE FOR BUILDING A TYPE OF FUNCTIONAL, UNPARALLELED, LOCAL HYBRIDS OF UNPRECEDENTED RANGE, WHICH WILL BE MUCH MORE FLEXIBLE THAN ITS PREDECESSORS. OUR PRELIMINARY RESULTS SHOW A SIGNIFICANT IMPROVEMENT OF FUNCTIONAL HYBRIDS USING THIS STRATEGY. THIS PROJECT WILL MAKE IT POSSIBLE TO TAKE AN IMPORTANT STEP FORWARD IN THE DEVELOPMENT OF DENSITY FUNCTIONALITIES AND DESIGN FUNCTIONALS THAT WILL HAVE A SIGNIFICANT IMPACT ON A LARGE NUMBER OF FIELDS WHERE DFT PLAYS A RELEVANT ROLE. (English) / qualifier | |||||||||||||||
point in time: 12 October 2021
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Revision as of 16:19, 12 October 2021
Project Q3159626 in Spain
| Language | Label | Description | Also known as |
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| English | No label defined |
Project Q3159626 in Spain |
Statements
36,300.0 Euro
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72,600.0 Euro
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50.0 percent
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1 January 2015
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30 September 2018
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UNIVERSIDAD DEL PAIS VASCO/EUSKAL HERRIKO UNIBERTSITATEA
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43°19'20.71"N, 1°59'2.00"W
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20069
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LA TEORIA DEL FUNCIONAL DE LA DENSIDAD (DFT) HA ENCONTRADO APLICACIONES EN UNA AMPLIA VARIEDAD DE AREAS CIENTIFICAS, DEBIDO A SU REMARCABLE COMBINACION DE EFICIENCIA Y PRECISION. ACTUALMENTE LA DFT JUEGA UN PAPEL RELEVANTE, ENTRE OTROS, EN LOS CAMPOS DE LA QUIMICA BIOINORGANICA, LA CIENCIA DE MATERIALES, EL DISEÑO DE MEDICAMENTOS, LA BIOQUIMICA Y LA NANOTECNOLOGIA. HASTA EL MOMENTO, MUCHOS COMPONENTES DE LA ENERGIA NO SE HAN PODIDO EXPRESAR COMO FUNCIONALES DE LA DENSIDAD. COMO RESULTADO, LA CONSTRUCCION DE NUEVOS FUNCIONALES SE HA VUELTO UNA TAREA MUY COMPLICADA, CON FRECUENCIA PARCIALMENTE RESUELTA MEDIANTE EL USO DE PARAMETROS AJUSTADOS CON LA AYUDA DE VALORES EXPERIMENTALES. EN ESTE SENTIDO, ES MUY DIFICIL ANTICIPAR LA MAGNITUD DE LOS ERRORES COMETIDOS POR LA DFT Y PARA CADA NUEVO RETO CIENTIFICO SE DEBEN CALIBRAR LOS FUNCIONALES USANDO RESULTADOS DE TEORIAS MAS PRECISAS DE COSTE COMPUTACIONAL MUY ELEVADO. LA DFT HA LLEGADO A UN ESTADO DE SATURACION, DONDE EL DISEÑO DE NUEVAS ESTRATEGIAS PARA CONSTRUIR FUNCIONALES DE LA DENSIDAD SE HACE IMPRESCINDIBLE._x000D_ _x000D_ EL OBJETIVO DE NLOPDFT ES USAR UNA ESTRATEGIA GENUINA PARA DISEÑAR NUEVOS FUNCIONALES DE LA DENSIDAD ORIENTADOS AL CALCULO DE PROPIEDADES OPTICAS NO LINEALES, QUE LLEVE FINALMENTE A LA CONSTRUCCION DE UN FUNCIONAL GENERAL QUE PERMITA OBTENER RESULTADOS PRECISOS EN LA MAYORIA DE APLICACIONES. ESTA ESTRATEGIA ESTA FISICAMENTE MOTIVADA Y CONSISTE EN EL USO DE CANTIDADES VARIABLES DE LOS COMPONENTES DE LOS FUNCIONALES DE CORRELACION-INTERCAMBIO REGULADAS POR INDICADORES DE CORRELACION ELECTRONICA QUE FORMARAN PARTE DE LAS EXPRESIONES DE LOS FUNCIONALES. SOLUCIONAR UNO DE LOS DEFECTOS MAS IMPORTANTES DE LA DFT ¿LA DESCRIPCION DE LAS PROPIEDADES OPTICAS NO LINEALES¿, PROMETE DOTAR A LOS FUNCIONALES CON LA FLEXIBILIDAD NECESARIA PARA DESCRIBIR UN ABANICO MAS AMPLIO DE PROPIEDADES, ALLANANDO EL CAMINO HACIA LA CONSTRUCCION DE UN FUNCIONAL UNIVERSAL. EN ESTE PROYECTO SE PROPORCIONA LA RECETA PARA CONSTRUIR UN TIPO DE FUNCIONALES HIBRIDOS LOCALES Y DE RANGO SEPARADO SIN PRECEDENTES, QUE SERAN MUCHO MAS FLEXIBLES QUE SUS PREDECESORES. NUESTROS RESULTADOS PRELIMINARES MUESTRAN UNA MEJORA SIGNIFICATIVA DE LOS FUNCIONALES HIBRIDOS USANDO ESTA ESTRATEGIA. ESTE PROYECTO PERMITIRA DAR UN IMPORTANTE PASO HACIA DELANTE EN EL DESARROLLO DE FUNCIONALES DE LA DENSIDAD Y DISEÑAR FUNCIONALES QUE TENDRAN UN IMPACTO IMPORTANTE EN UN GRAN NUMERO DE CAMPOS DONDE LA DFT JUEGA UN PAPEL RELEVANTE. (Spanish)
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THE DENSITY FUNCTION THEORY (DFT) HAS FOUND APPLICATIONS IN A WIDE VARIETY OF SCIENTIFIC AREAS, DUE TO ITS REMARKABLE COMBINATION OF EFFICIENCY AND PRECISION. CURRENTLY DFT PLAYS A RELEVANT ROLE, AMONG OTHERS, IN THE FIELDS OF BIOINORGANIC CHEMISTRY, MATERIAL SCIENCE, DRUG DESIGN, BIOCHEMISTRY AND NANOTECHNOLOGY. SO FAR, MANY COMPONENTS OF ENERGY HAVE NOT BEEN ABLE TO EXPRESS THEMSELVES AS DENSITY FUNCTIONALS. AS A RESULT, THE CONSTRUCTION OF NEW FUNCTIONALS HAS BECOME A VERY COMPLICATED TASK, OFTEN PARTIALLY RESOLVED BY THE USE OF PARAMETERS ADJUSTED WITH THE HELP OF EXPERIMENTAL VALUES. IN THIS SENSE, IT IS VERY DIFFICULT TO ANTICIPATE THE MAGNITUDE OF THE ERRORS MADE BY THE DFT AND FOR EACH NEW SCIENTIFIC CHALLENGE THE FUNCTIONALS MUST BE CALIBRATED USING RESULTS OF MORE PRECISE THEORIES OF VERY HIGH COMPUTATIONAL COST. The DFT has reached a State of SATURATION, WHERE THE DESIGN OF NEW STRATEGIES TO CONSTRUSE FUNCTIONAL DENSITY WORKING IMPRESCINDIBLE._x000D_ _x000D_ NLOPDFT OBJECT IS USE A GENUINE STRATEGY TO DESIGN NEW FUNCIONAL DENSITY ORIENTATIVES TO THE NLINEAL OPPORTANT OFFERS which leads to the construction of a general functionary that allows them to comply with accurate answers in the most effective application process. THIS STRATEGY IS PHYSICALLY MOTIVATED AND CONSISTS OF THE USE OF VARIABLE QUANTITIES OF THE COMPONENTS OF THE CORRELATION-EXCHANGE FUNCTIONALS REGULATED BY INDICATORS OF ELECTRONIC CORRELATION THAT WERE PART OF THE EXPRESSIONS OF THE FUNCTIONALS. TO SOLVE ONE OF THE MOST IMPORTANT DEFECTS OF THE DFT, DOES THE DESCRIPTION OF THE NONLINEAR OPTICAL PROPERTIES PROMISE TO GIVE THE FUNCTIONALS THE FLEXIBILITY NECESSARY TO DESCRIBE A WIDER RANGE OF PROPERTIES, PAVING THE WAY FOR THE CONSTRUCTION OF A UNIVERSAL FUNCTIONAL. THIS PROJECT PROVIDES THE RECIPE FOR BUILDING A TYPE OF FUNCTIONAL, UNPARALLELED, LOCAL HYBRIDS OF UNPRECEDENTED RANGE, WHICH WILL BE MUCH MORE FLEXIBLE THAN ITS PREDECESSORS. OUR PRELIMINARY RESULTS SHOW A SIGNIFICANT IMPROVEMENT OF FUNCTIONAL HYBRIDS USING THIS STRATEGY. THIS PROJECT WILL MAKE IT POSSIBLE TO TAKE AN IMPORTANT STEP FORWARD IN THE DEVELOPMENT OF DENSITY FUNCTIONALITIES AND DESIGN FUNCTIONALS THAT WILL HAVE A SIGNIFICANT IMPACT ON A LARGE NUMBER OF FIELDS WHERE DFT PLAYS A RELEVANT ROLE. (English)
12 October 2021
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Donostia/San Sebastián
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Identifiers
CTQ2014-52525-P
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