Opendata, web and dolomites

OTmeetsDFT SIGNED

Multi-marginal Optimal Transport and Density Functional Theory: a mathematical setting for physical ideas

Total Cost €

0

EC-Contrib. €

0

Partnership

0

Views

0

 OTmeetsDFT project word cloud

Explore the words cloud of the OTmeetsDFT project. It provides you a very rough idea of what is the project "OTmeetsDFT" about.

uses    co    correlation    optimal    toward    kohn    functional    equation    gori    accurately    physicists    basic    finitely    authors    marginal    breakthrough    hohenberg    transport    theoretical    treat    solid    mathematician    numerical    rigorous    biophysics    site    amsterdam    exact    sce    few    ideas    infinite    expertise    limit    realistic    theory    communities    functions    electrons    giorgi    dinger    electron    correlated    coupling    relies    host    vrije    combining    levy    creates    principles    physics    ouml    ks    fellow    calculations    marginals    solved    material    chemistry    section    metals    simpler    quantities    interacting    variables    wave    theorems    hosting    universiteit    coulomb    determined    schr    prominent    first    capture    mathematics    day    physical    computation    plays    instance    structure    formalism    sciences    researcher    arising    strength    sham    turn    combinations    dft    chemists    density    lieb    mathematical    deal    framework    transition    electronic    predicting    function    linking    group   

Project "OTmeetsDFT" data sheet

The following table provides information about the project.

Coordinator
STICHTING VU 

Organization address
address: DE BOELELAAN 1105
city: AMSTERDAM
postcode: 1081 HV
website: www.vu.nl

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Netherlands [NL]
 Total cost 177˙598 €
 EC max contribution 177˙598 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2017
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2019
 Duration (year-month-day) from 2019-05-01   to  2021-04-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    STICHTING VU NL (AMSTERDAM) coordinator 177˙598.00

Map

 Project objective

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.

Are you the coordinator (or a participant) of this project? Plaese send me more information about the "OTMEETSDFT" project.

For instance: the website url (it has not provided by EU-opendata yet), the logo, a more detailed description of the project (in plain text as a rtf file or a word file), some pictures (as picture files, not embedded into any word file), twitter account, linkedin page, etc.

Send me an  email (fabio@fabiodisconzi.com) and I put them in your project's page as son as possible.

Thanks. And then put a link of this page into your project's website.

The information about "OTMEETSDFT" are provided by the European Opendata Portal: CORDIS opendata.

More projects from the same programme (H2020-EU.1.3.2.)

STUDYES (2019)

Structure and Ultrafast Dynamics in Deep Eutectic Solvents

Read More  

COLEX (2019)

Coopetition and Legislation in the Spanish Netherlands (1598-1665)

Read More  

TOPOCIRCUS (2019)

Simulations of Topological Phases in Superconducting Circuits

Read More