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corr-DFT SIGNED

Improving the accuracy and reliability of electronic structure calculations: New exchange-correlation functionals from a rigorous expansion at infinite coupling strength

Total Cost €

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EC-Contrib. €

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Partnership

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 corr-DFT project word cloud

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

limit    fundamental    benchmark    formal    near    metal    efficiency    artificial    reactions    stretched    complexes    removing    electronic    breaking    structure    ground    exact    despite    hampered    functional    chemical    mathematicians    strength    chemists    bias    intrinsic    algorithms    catalysis    kohn    correlated    predict    links    thereby    expansion    approximations    reproduce    calculations    successes    bonds    physics    coupling    sham    predictive    combinations    ideas    weak    equivalent    materials    virtue    condensed    technologically    chemistry    inadequate    optimal    transition    endow    examples    density    continuum    nanostructures    degenerate    usefulness    solid    assistance    mass    ks    hamiltonians    natural    lattice    transport    power    industrial    correlation    enormous    body    formally    constructing    transportation    physicists    framework    dft    space    physical    infinite    group    manmade    regimes    computational    mathematics    mathematical    validated    theory    communities    symmetry    representative   

Project "corr-DFT" 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 1˙999˙891 €
 EC max contribution 1˙999˙891 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-CoG
 Funding Scheme ERC-COG
 Starting year 2015
 Duration (year-month-day) from 2015-08-01   to  2020-07-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    STICHTING VU NL (AMSTERDAM) coordinator 1˙999˙891.00

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 Project objective

By virtue of its computational efficiency, Kohn-Sham (KS) density functional theory (DFT) is the method of choice for the electronic structure calculations in computational chemistry and solid-state physics. Despite its enormous successes, KS DFT’s predictive power and overall usefulness are still hampered by inadequate approximations for near-degenerate and strongly-correlated systems. Crucial examples are transition metal complexes (key for catalysis), stretched chemical bonds (key to predict chemical reactions), technologically advanced functional materials, and manmade nanostructures. I aim to address these fundamental issues, by constructing a novel framework for electronic structure calculations at all correlation regimes. This new approach is based on recent formal developments from my group, which reproduce key features of strong correlation within KS DFT, without any artificial symmetry breaking. My results on the exact infinite-coupling-strength expansion of KS DFT will be used to endow that theory with many-body properties from the ground up, thereby removing its intrinsic bias for weak correlation regimes. This requires novel combinations of ideas from three research communities: chemists and physicists that develop approximations for KS DFT, condensed matter physicists that work on strongly-correlated systems using lattice hamiltonians, and mathematicians working on mass transportation theory. The strong-correlation limit of DFT enables these links by defining a natural framework for extending lattice-based results to the real space continuum. On the other hand, this limit has a mathematical structure formally equivalent to the optimal transport problem of mathematics, enabling adaptation of methods and algorithms. The new approximations will be implemented with the assistance of an industrial partner and validated on representative benchmark chemical and physical systems.

 Publications

year authors and title journal last update
List of publications.
2019 Juri Grossi, Michael Seidl, Paola Gori-Giorgi, Klaas J. H. Giesbertz
Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory
published pages: , ISSN: 2469-9926, DOI: 10.1103/PhysRevA.99.052504
Physical Review A 99/5 2020-04-03
2018 Eduardo Fabiano, Szymon Åšmiga, Sara Giarrusso, Timothy J. Daas, Fabio Della Sala, Ireneusz Grabowski, Paola Gori-Giorgi
Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation
published pages: 1006-1015, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b01037
Journal of Chemical Theory and Computation 15/2 2020-04-03
2019 Klaas J.H. Giesbertz, Michael Ruggenthaler
One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures
published pages: 1-47, ISSN: 0370-1573, DOI: 10.1016/j.physrep.2019.01.010
Physics Reports 806 2020-04-03
2019 Derk P. Kooi, Paola Gori-Giorgi
A Variational Approach to London Dispersion Interactions without Density Distortion
published pages: 1537-1541, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.9b00469
The Journal of Physical Chemistry Letters 10/7 2020-04-03
2018 Michael Seidl, Sara Giarrusso, Stefan Vuckovic, Eduardo Fabiano, Paola Gori-Giorgi
Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
published pages: 241101, ISSN: 0021-9606, DOI: 10.1063/1.5078565
The Journal of Chemical Physics 149/24 2020-04-03
2016 G. Lani, S. di Marino, A. Gerolin, R. van Leeuwen, and P. Gori-Giorgi
The adiabatic strictly-correlated-electrons functional: kernel and exact properties
published pages: 21092, ISSN: 1463-9076, DOI: 10.1039/c6cp00339g
Physical Chemistry Chemical Physics 18 2019-06-07
2016 Z.-J. Ying, V. Brosco, G. M. Lopez, D. Varsano, P. Gori-Giorgi, and J. Lorenzana
Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds
published pages: 75154, ISSN: 2469-9969, DOI: 10.1103/PhysRevB.94.075154
Physical Review B 94 2019-06-07
2016 M. Seidl, S. Vuckovic, and P. Gori-Giorgi
Challenging the Lieb-Oxford bound in a systematic way
published pages: 1076, ISSN: 0026-8976, DOI: 10.1080/00268976.2015.1136440
Molecular Physics 114 2019-06-07
2016 Stefan Vuckovic, Tom J. P. Irons, Andreas Savin, Andrew M. Teale, Paola Gori-Giorgi
Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection
published pages: 2598-2610, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00177
Journal of Chemical Theory and Computation 12/6 2019-06-07
2017 Stefan Vuckovic, Paola Gori-Giorgi
Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy
published pages: 2799-2805, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b01113
The Journal of Physical Chemistry Letters 8/13 2019-06-07
2017 S. Vuckovic, T. J. P. Irons, L. O. Wagner, A.M. Teale, P. Gori-Giorgi
Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
published pages: 6169, ISSN: 1463-9076, DOI: 10.1039/c6cp08704c
Physical Chemistry Chemical Physics 19 2019-06-07
2018 Sara Giarrusso, Paola Gori-Giorgi, Fabio Della Sala, Eduardo Fabiano
Assessment of interaction-strength interpolation formulas for gold and silver clusters
published pages: 134106, ISSN: 0021-9606, DOI: 10.1063/1.5022669
The Journal of Chemical Physics 148/13 2019-06-07
2016 E. Fabiano, P. Gori-Giorgi, M. Seidl, and F. Della Sala
Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives
published pages: 4885, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00713
Journal of Chemical Theory and Computation 12 2019-06-07
2017 Stefan Vuckovic, Mel Levy, Paola Gori-Giorgi
Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
published pages: 214107, ISSN: 0021-9606, DOI: 10.1063/1.4997311
The Journal of Chemical Physics 147/21 2019-06-07
2017 Juri Grossi, Derk P. Kooi, Klaas J. H. Giesbertz, Michael Seidl, Aron J. Cohen, Paula Mori-Sánchez, Paola Gori-Giorgi
Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory
published pages: 6089-6100, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00998
Journal of Chemical Theory and Computation 13/12 2019-06-07
2018 Sara Giarrusso, Paola Gori-Giorgi, Klaas J. H. Giesbertz
Sum-rules of the response potential in the strongly-interacting limit of DFT
published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90301-8
The European Physical Journal B 91/8 2019-05-10
2018 Sara Giarrusso, Stefan Vuckovic, Paola Gori-Giorgi
Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
published pages: 4151-4167, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00386
Journal of Chemical Theory and Computation 14/8 2019-05-10
2018 Paola Gori-Giorgi, Evert Jan Baerends
Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density
published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90225-3
The European Physical Journal B 91/7 2019-05-10
2018 Stefan Vuckovic, Paola Gori-Giorgi, Fabio Della Sala, Eduardo Fabiano
Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection
published pages: 3137-3142, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b01054
The Journal of Physical Chemistry Letters 9/11 2019-05-10

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