Unphysical and physical solutions in many-body theories: from weak to strong correlation

Autor: Adrian Stan, Pina Romaniello, Santiago Rigamonti, Lucia Reining, J A Berger

Publikováno v: New Journal of Physics, Vol 17, Iss 9, p 093045 (2015)

Many-body theory is largely based on self-consistent equations that are constructed in terms of the physical quantity of interest itself, for example the density. Therefore, the calculation of important properties such as total energies or photoemiss

Externí odkaz: https://doaj.org/article/581760e8edc344c795154ccacc584401

Solution to the many-body problem in one point

Autor: J A Berger, Pina Romaniello, Falk Tandetzky, Bernardo S Mendoza, Christian Brouder, Lucia Reining

Publikováno v: New Journal of Physics, Vol 16, Iss 11, p 113025 (2014)

In this work we determine the one-body Greenʼs function as solution of a set of functional integro-differential equations, which relate the one-particle Greenʼs function to its functional derivative with respect to an external potential. In the sam

Externí odkaz: https://doaj.org/article/13b8745d3be648929cd90ca2e8e38f8f

Assignment of excitonic insulators in ab initio theories: The case of NiBr2

Autor: Stefano Di Sabatino, Alejandro Molina-Sánchez, Pina Romaniello, Davide Sangalli

Publikováno v: Physical Review B
Physical Review B, 2023, 107 (11), pp.115121. ⟨10.1103/PhysRevB.107.115121⟩

International audience; In this work we perform a detailed first-principles analysis of the electronic and optical properties of NiBr2 within the state-of-the-art GW+BSE scheme to determine whether this system displays negative excitonic energies, wh

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da925d1572089880715f1225d8912b63
https://doi.org/10.1103/physrevb.107.115121

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

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⟩

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

Static and Dynamic Bethe-Salpeter Equations in the $T$-Matrix Approximation

Autor: Pierre-François Loos, Pina Romaniello

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2022, 156 (16), pp.164101. ⟨10.1063/5.0088364⟩

While the well-established $GW$ approximation corresponds to a resummation of the direct ring diagrams and is particularly well suited for weakly-correlated systems, the $T$-matrix approximation does sum ladder diagrams up to infinity and is supposed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e00bb0b00ccaecf8cbb4d78c93047e27
https://hal.science/hal-03578293