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

Información del proyecto

corr-DFT

Identificador del acuerdo de subvención: 648932

DOI 10.3030/648932

Proyecto cerrado

Fecha de la firma de la CE 12 Mayo 2015

Fecha de inicio 1 Agosto 2015

Fecha de finalización 31 Julio 2020

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total € 1 999 891,25

Aportación de la UE € 1 999 891,25

Coordinado por

STICHTING VU
Netherlands

Publicaciones

Peer reviewed articles (26)

Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem

Autores: Augusto Gerolin, Juri Grossi, Paola Gori-Giorgi
Publicado en: Journal of Chemical Theory and Computation, Edición 16/1, 2019, Página(s) 488-498, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.9b01133

London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

Autores: Derk Pieter Kooi, Paola Gori-Giorgi
Publicado en: Faraday Discussions, 2020, ISSN 1359-6640
Editor: Royal Society of Chemistry
DOI: 10.1039/d0fd00056f

Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Autores: Derk P. Kooi, Paola Gori-Giorgi
Publicado en: Theoretical Chemistry Accounts, Edición 137/12, 2018, ISSN 1432-881X
Editor: Springer Verlag
DOI: 10.1007/s00214-018-2354-5

MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory

Autores: Stefan Vuckovic, Eduardo Fabiano, Paola Gori-Giorgi, Kieron Burke
Publicado en: Journal of Chemical Theory and Computation, Edición 16/7, 2020, Página(s) 4141-4149, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c00049

Kohn–Sham equations with functionals from the strictly-correlated regime: investigation with a spectral renormalization method

Autores: Juri Grossi, Ziad H Musslimani, Michael Seidl, Paola Gori-Giorgi
Publicado en: Journal of Physics: Condensed Matter, Edición 32/47, 2020, Página(s) 475602, ISSN 0953-8984
Editor: Institute of Physics Publishing
DOI: 10.1088/1361-648x/abace2

Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy

Autores: Stefan Vuckovic, Paola Gori-Giorgi
Publicado en: The Journal of Physical Chemistry Letters, Edición 8/13, 2017, Página(s) 2799-2805, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.7b01113

Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

Autores: Juri Grossi, Derk P. Kooi, Klaas J. H. Giesbertz, Michael Seidl, Aron J. Cohen, Paula Mori-Sánchez, Paola Gori-Giorgi
Publicado en: Journal of Chemical Theory and Computation, Edición 13/12, 2017, Página(s) 6089-6100, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.7b00998

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

Autores: Stefan Vuckovic, Mel Levy, Paola Gori-Giorgi
Publicado en: The Journal of Chemical Physics, Edición 147/21, 2017, Página(s) 214107, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.4997311

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

Autores: Stefan Vuckovic, Tom J. P. Irons, Andreas Savin, Andrew M. Teale, Paola Gori-Giorgi
Publicado en: Journal of Chemical Theory and Computation, Edición 12/6, 2016, Página(s) 2598-2610, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.6b00177

Assessment of interaction-strength interpolation formulas for gold and silver clusters

Autores: Sara Giarrusso, Paola Gori-Giorgi, Fabio Della Sala, Eduardo Fabiano
Publicado en: The Journal of Chemical Physics, Edición 148/13, 2018, Página(s) 134106, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5022669

Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average

Autores: Sara Giarrusso, Stefan Vuckovic, Paola Gori-Giorgi
Publicado en: Journal of Chemical Theory and Computation, Edición 14/8, 2018, Página(s) 4151-4167, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.8b00386

Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density

Autores: Paola Gori-Giorgi, Evert Jan Baerends
Publicado en: The European Physical Journal B, Edición 91/7, 2018, ISSN 1434-6028
Editor: Springer Verlag
DOI: 10.1140/epjb/e2018-90225-3

Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection

Autores: Stefan Vuckovic, Paola Gori-Giorgi, Fabio Della Sala, Eduardo Fabiano
Publicado en: The Journal of Physical Chemistry Letters, Edición 9/11, 2018, Página(s) 3137-3142, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.8b01054

Sum-rules of the response potential in the strongly-interacting limit of DFT

Autores: Sara Giarrusso, Paola Gori-Giorgi, Klaas J. H. Giesbertz
Publicado en: The European Physical Journal B, Edición 91/8, 2018, ISSN 1434-6028
Editor: Springer Verlag
DOI: 10.1140/epjb/e2018-90301-8

The adiabatic strictly-correlated-electrons functional: kernel and exact properties

Autores: G. Lani, S. di Marino, A. Gerolin, R. van Leeuwen, and P. Gori-Giorgi
Publicado en: Physical Chemistry Chemical Physics, Edición 18, 2016, Página(s) 21092, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/c6cp00339g

Challenging the Lieb-Oxford bound in a systematic way

Autores: M. Seidl, S. Vuckovic, and P. Gori-Giorgi
Publicado en: Molecular Physics, Edición 114, 2016, Página(s) 1076, ISSN 0026-8976
Editor: Taylor & Francis
DOI: 10.1080/00268976.2015.1136440

Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives

Autores: E. Fabiano, P. Gori-Giorgi, M. Seidl, and F. Della Sala
Publicado en: Journal of Chemical Theory and Computation, Edición 12, 2016, Página(s) 4885, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.6b00713

Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds

Autores: Z.-J. Ying, V. Brosco, G. M. Lopez, D. Varsano, P. Gori-Giorgi, and J. Lorenzana
Publicado en: Physical Review B, Edición 94, 2016, Página(s) 075154, ISSN 2469-9969
Editor: American Physical Society
DOI: 10.1103/PhysRevB.94.075154

Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT

Autores: S. Vuckovic, T. J. P. Irons, L. O. Wagner, A.M. Teale, P. Gori-Giorgi
Publicado en: Physical Chemistry Chemical Physics, Edición 19, 2017, Página(s) 6169, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/c6cp08704c

A Variational Approach to London Dispersion Interactions without Density Distortion

Autores: Derk P. Kooi, Paola Gori-Giorgi
Publicado en: The Journal of Physical Chemistry Letters, Edición 10/7, 2019, Página(s) 1537-1541, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00469

Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory

Autores: Michael Seidl, Sara Giarrusso, Stefan Vuckovic, Eduardo Fabiano, Paola Gori-Giorgi
Publicado en: The Journal of Chemical Physics, Edición 149/24, 2018, Página(s) 241101, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5078565

Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory

Autores: Juri Grossi, Michael Seidl, Paola Gori-Giorgi, Klaas J. H. Giesbertz
Publicado en: Physical Review A, Edición 99/5, 2019, ISSN 2469-9926
Editor: APS
DOI: 10.1103/PhysRevA.99.052504

One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures

Autores: Klaas J.H. Giesbertz, Michael Ruggenthaler
Publicado en: Physics Reports, Edición 806, 2019, Página(s) 1-47, ISSN 0370-1573
Editor: Elsevier BV
DOI: 10.1016/j.physrep.2019.01.010

Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation

Autores: Eduardo Fabiano, Szymon Śmiga, Sara Giarrusso, Timothy J. Daas, Fabio Della Sala, Ireneusz Grabowski, Paola Gori-Giorgi
Publicado en: Journal of Chemical Theory and Computation, Edición 15/2, 2018, Página(s) 1006-1015, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.8b01037

Exchange-Correlation Energy Densities and Response Potentials: Connection between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

Autores: Sara Giarrusso, Paola Gori-Giorgi
Publicado en: The Journal of Physical Chemistry A, Edición 124/12, 2020, Página(s) 2473-2482, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.9b10538

Density Functionals from the Multiple-Radii Approach: Analysis and Recovery of the Kinetic Correlation Energy

Autores: Stefan Vuckovic
Publicado en: Journal of Chemical Theory and Computation, Edición 15/6, 2019, Página(s) 3580-3590, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.9b00129