Zobrazeno 1 - 10
of 89
pro vyhledávání: '"Paola Gori-Giorgi"'
Autor:
Antoine Marie, Derk P. Kooi, Juri Grossi, Michael Seidl, Ziad H. Musslimani, Klaas J. H. Giesbertz, Paola Gori-Giorgi
Publikováno v:
Physical Review Research, Vol 4, Iss 4, p 043192 (2022)
Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metallic phase to an insulating one, and the mechanism responsible for this
Externí odkaz:
https://doaj.org/article/0bbad5bb797e4b30b63f24428a5bb056
Autor:
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang
Publikováno v:
Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B
Publikováno v:
Journal of chemical theory and computation, 18(10). American Chemical Society
Śmiga, S, Della Sala, F, Gori-Giorgi, P & Fabiano, E 2022, ' Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit ', Journal of chemical theory and computation, vol. 18, no. 10, pp. 5936–5947 . https://doi.org/10.1021/acs.jctc.2c00352
Śmiga, S, Della Sala, F, Gori-Giorgi, P & Fabiano, E 2022, ' Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit ', Journal of chemical theory and computation, vol. 18, no. 10, pp. 5936–5947 . https://doi.org/10.1021/acs.jctc.2c00352
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order perturbation the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65e5989726c781cd7e457290b662ddaa
http://www.scopus.com/inward/record.url?scp=85138784322&partnerID=8YFLogxK
http://www.scopus.com/inward/record.url?scp=85138784322&partnerID=8YFLogxK
Publikováno v:
Journal of Chemical Physics, 155(5):054107, 1-12. American Institute of Physics Publising LLC
Burton, H G A, Marut, C, Daas, T J, Gori-Giorgi, P & Loos, P-F 2021, ' Variations of the Hartree-Fock fractional-spin error for one electron ', Journal of Chemical Physics, vol. 155, no. 5, 054107, pp. 1-12 . https://doi.org/10.1063/5.0056968
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
Journal of Chemical Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
Burton, H G A, Marut, C, Daas, T J, Gori-Giorgi, P & Loos, P-F 2021, ' Variations of the Hartree-Fock fractional-spin error for one electron ', Journal of Chemical Physics, vol. 155, no. 5, 054107, pp. 1-12 . https://doi.org/10.1063/5.0056968
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
Journal of Chemical Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin calculations is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::efce67ff5586e2f2e324cb0eb447d690
https://research.vu.nl/en/publications/3acfcd39-564f-402c-8a6d-87dfbbb8c582
https://research.vu.nl/en/publications/3acfcd39-564f-402c-8a6d-87dfbbb8c582
Publikováno v:
The journal of physical chemistry letters, 12(20), 4867-4875. American Chemical Society
The Journal of Physical Chemistry Letters
Daas, T J, Fabiano, E, Della Sala, F, Gori-Giorgi, P & Vuckovic, S 2021, ' Noncovalent Interactions from Models for the Møller-Plesset Adiabatic Connection ', The journal of physical chemistry letters, vol. 12, no. 20, pp. 4867-4875 . https://doi.org/10.1021/acs.jpclett.1c01157
The Journal of Physical Chemistry Letters
Daas, T J, Fabiano, E, Della Sala, F, Gori-Giorgi, P & Vuckovic, S 2021, ' Noncovalent Interactions from Models for the Møller-Plesset Adiabatic Connection ', The journal of physical chemistry letters, vol. 12, no. 20, pp. 4867-4875 . https://doi.org/10.1021/acs.jpclett.1c01157
Given the omnipresence of noncovalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along the Møller
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::928e1709caf2a70ad0f825cbb10d5298
https://hdl.handle.net/1871.1/31a2aaec-ffdd-4f02-9c6b-dc960aff2d60
https://hdl.handle.net/1871.1/31a2aaec-ffdd-4f02-9c6b-dc960aff2d60
Gradient Expansions for the Large-Coupling Strength Limit of the Møller-Plesset Adiabatic Connection
Publikováno v:
Journal of chemical theory and computation, 18(3), 1584-1594. American Chemical Society
Daas, T J, Kooi, D P, Grooteman, A J A F, Seidl, M & Gori-Giorgi, P 2022, ' Gradient Expansions for the Large-Coupling Strength Limit of the Møller-Plesset Adiabatic Connection ', Journal of chemical theory and computation, vol. 18, no. 3, pp. 1584-1594 . https://doi.org/10.1021/acs.jctc.1c01206
Daas, T J, Kooi, D P, Grooteman, A J A F, Seidl, M & Gori-Giorgi, P 2022, ' Gradient Expansions for the Large-Coupling Strength Limit of the Møller-Plesset Adiabatic Connection ', Journal of chemical theory and computation, vol. 18, no. 3, pp. 1584-1594 . https://doi.org/10.1021/acs.jctc.1c01206
The adiabatic connection that has as weak-interaction expansion the M��ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear physical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b675990aff34692079bbaeaa704a77e
https://research.vu.nl/en/publications/762507f3-a0c0-4555-8a6f-d30bc9ca2039
https://research.vu.nl/en/publications/762507f3-a0c0-4555-8a6f-d30bc9ca2039
Autor:
Weitao Yang, Neepa T. Maitra, Matteo Gatti, Emmanuel Fromager, Gianluca Levi, M. J. P. Hodgson, Donald G. Truhlar, Matthew R. Ryder, Nikitas I. Gidopoulos, Lionel Lacombe, Kieron Burke, Duncan Gowland, Trygve Helgaker, Eduardo Maurina Morais, Pina Romaniello, Manasi R. Mulay, Andreas Savin, Paola Gori-Giorgi, Andrew M. Teale, Lucia Reining, Jack Wetherell, Pierre-François Loos, Katarzyna Pernal, Jan Gerit Brandenburg, Nisha Mehta, Filippo Monti, Alex J. W. Thom, Sara Giarrusso, Dumitru Sirbu
Publikováno v:
Faraday Discussions. 224:483-508
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7ba11691c0a5f37dccba792c1ee107d
https://doi.org/10.1039/d0fd90026e
https://doi.org/10.1039/d0fd90026e
Autor:
Weitao Yang, Thomas Malcomson, Emmanuel Fromager, Nikitas I. Gidopoulos, Katarzyna Pernal, Meilani Wibowo, Paola Gori-Giorgi, Andreas Savin, Donald G. Truhlar, Pierre-François Loos, Trygve Helgaker
Publikováno v:
Faraday Discussions. 224:373-381
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f1e868e4a92e28ea176b40e8140d426
https://doi.org/10.1039/d0fd90025g
https://doi.org/10.1039/d0fd90025g
Publikováno v:
The Journal of Physical Chemistry Letters. 14:1478-1478
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34aa6820791379ccbbdce7e87883aed5
https://doi.org/10.1021/acs.jpclett.3c00264
https://doi.org/10.1021/acs.jpclett.3c00264