Hola,
¿eres nuevo aquí?

Regístrate gratis y conecta tu empresa con financiación pública, partners y proyectos.

Tengo cuenta

Regístrate

Ver video

OTmeetsDFT

Financiado

Cerrado

Multi marginal Optimal Transport and Density Functional Theory a mathematical s...

Multi marginal Optimal Transport and Density Functional Theory a mathematical setting for physical ideas Accurately predicting electronic structure from first principles is crucial for many research areas such as chemistry, solid-state physics, biophysics and material sciences. In principle, the electronic structure is determined by... ver más

30/04/2021

STICHTING VU

178K€

Presupuesto del proyecto: 178K€

Líder del proyecto

STICHTING VU No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2021-04-30

MSCA-IF-2017: Individual Fellowships

I+D

Cerrada hace 7 años

0% 100%

Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

1 Participantes

STICHTING VU

177.60K€ | Lider

Conecta tu I+D

¿Tienes un proyecto y buscas un partner? Gracias a nuestro motor inteligente podemos recomendarte los mejores socios y ponerte en contacto con ellos. Te lo explicamos en este video

Proyectos interesantes

SCP-Disorder Disordered and strongly correlated systems a new theoretica... 178K€ Cerrado

EUR2019-103825 CORRELACION FUERTE EN LA TEORIA DEL FUNCIONAL DE LA DENSIDAD 75K€ Cerrado

corr-DFT Improving the accuracy and reliability of electronic structu... 2M€ Cerrado

AMO-dance Strong Field Dynamics of Atoms and Molecules History depend... 170K€ Cerrado

FIS2014-61301-EXP UNA RUTA NUEVA EN LA BUSQUEDA DEL FUNCIONAL EXACTO DE LA TEO... 42K€ Cerrado

PID2021-126714NB-I00 DINAMICA MOLECULAR EN LA TEORIA DEL FUNCIONAL DE ORBITALES N... 73K€ Cerrado

Duración del proyecto: 37 meses Fecha Inicio: 2018-03-19
Fecha Fin: 2021-04-30

Líder del proyecto

STICHTING VU No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 178K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto Accurately predicting electronic structure from first principles is crucial for many research areas such as chemistry, solid-state physics, biophysics and material sciences. In principle, the electronic structure is determined by the Schrödinger equation, which can only be solved in practice for few electrons. Kohn-Sham (KS) Density functional theory (DFT) has been a real breakthrough for electronic structure calculations. KS DFT uses the one-electron density and a non-interacting wave function as basic variables, much simpler quantities than many-electron wave-functions, allowing to treat realistic large systems. However, present-day KS DFT is not yet able to accurately capture the physics of systems in which electronic correlation plays a prominent role (e.g. transition metals). In recent years, the hosting group has developed a formalism to deal with density functional theory for strongly correlated systems (SCE), based on the exact DFT limit of infinite coupling strength, linking SCE DFT to Optimal Transport Theory with Coulomb costs. This project creates a mathematical framework toward a rigorous SCE DFT theory, proposed by Gori-Giorgi and co-authors, combining the fellow's expertise in optimal transport and the host researcher experience in SCE DFT. This relies to (i) the study of a new instance of optimal transport problem with finitely many marginals and Coulomb cost; (ii) the computation of higher-order terms of the Levy-Lieb (Hohenberg-Kohn) functional around the infinite coupling strength limit. The problems arising in multi-marginal optimal transport and SCE DFT requires novel combinations of ideas from three research communities: chemists, physicists and mathematics. Our goal is to turn numerical results and physical ideas developed by P. Gori-Giorgi's group (host researcher) into theorems. The researcher is a mathematician and the site of research is the Theoretical Chemistry section of the Vrije Universiteit Amsterdam.

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores