The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules

Autor: Fabien Bruneval, Nike Dattani, Michiel J. van Setten

Publikováno v: Frontiers in Chemistry, Vol 9 (2021)

We use the GW100 benchmark set to systematically judge the quality of several perturbation theories against high-level quantum chemistry methods. First of all, we revisit the reference CCSD(T) ionization potentials for this popular benchmark set and

Externí odkaz: https://doaj.org/article/6ee38502dd2449399d223c0f007faba4

An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe-Salpeter equation calculations of molecules

Autor: Caroline A. McKeon, Samia M. Hamed, Fabien Bruneval, Jeffrey B. Neaton

Publikováno v: The Journal of chemical physics. 157(7)

The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle Green's function and W is the screened Coulomb interaction) approach has emerged as a leading method for predicting excitations in both solids and molecules with a p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51ab3f86f824324cbb65164a448c3680
https://pubmed.ncbi.nlm.nih.gov/35987597

Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals

Autor: Fabien Bruneval, Ion Mitxelena, Mario Piris, Mauricio Rodríguez-Mayorga

Publikováno v: Rodríguez-Mayorga, M, Mitxelena, I, Bruneval, F & Piris, M 2021, ' Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals ', Journal of chemical theory and computation, vol. 17, no. 12, pp. 7562-7574 . https://doi.org/10.1021/acs.jctc.1c00858
Journal of chemical theory and computation, 17(12), 7562-7574. American Chemical Society
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (12), pp.7562. ⟨10.1021/acs.jctc.1c00858⟩
Journal of Chemical Theory and Computation, 2021, 17 (12), pp.7562. ⟨10.1021/acs.jctc.1c00858⟩

International audience; We develop a new family of electronic structuremethods for capturing at the same time thedynamic and non-dynamic correlation effects.We combine natural orbital functional theory(NOFT) and many-body perturbation theory(MBPT) th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3748d907c234437ca35371f0762e287d
https://pubmed.ncbi.nlm.nih.gov/34806362

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

Autor: Mark van Schilfgaarde, Andrew J. Millis, George H. Booth, Li Chen, Jia Li, Bastien Mussard, Lan Nguyen Tran, Kiel T. Williams, Cyrus Umrigar, Yuan Yao, Hao Shi, Garnet Kin-Lic Chan, Junhao Li, Sheng Guo, Mario Motta, Robert J. Anderson, Lucas K. Wagner, Shiwei Zhang, Sandeep Sharma, Dominika Zgid, Fabien Bruneval, Chun-Yao Niu, Ushnish Ray, Chia-Nan Yeh, Emanuel Gull

Publikováno v: Williams, K T, Yao, Y, Li, J, Chen, L, Shi, H, Motta, M, Niu, C, Ray, U, Guo, S, Anderson, R J, Li, J, Tran, L N, Yeh, C, Mussard, B, Sharma, S, Bruneval, F, Van Schilfgaarde, M, Booth, G H, Chan, G K, Zhang, S, Gull, E, Zgid, D, Millis, A, Umrigar, C J & Wagner, L K 2020, ' Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians ', Physical Review X, vol. 10, no. 1, 011041, pp. 011041-1-011041-9 . https://doi.org/10.1103/PhysRevX.10.011041
Physical Review X
Physical Review X, 2020, 10 (1), pp.011041. ⟨10.1103/PhysRevX.10.011041⟩
Physical Review X, American Physical Society, 2020, 10, pp.011041. ⟨10.1103/PhysRevX.10.011041⟩
Physical Review X, Vol 10, Iss 1, p 011041 (2020)

A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged methods,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0467f3cff68ae73b3d1ece97ffbb262
https://kclpure.kcl.ac.uk/en/publications/7095d7b9-2f12-4a33-812f-3d6aaca8cbb6

ABINIT: Overview and focus on selected capabilities

Autor: Marc Torrent, Nicholas A. Pike, Fabien Bruneval, Henrique Pereira Coutada Miranda, Alessandra Romero, Fabio Ricci, Matteo Giantomassi, Alexandre Martin, Xavier Gonze, Yannick Gillet, Massimiliano Stengel, Lucas Baguet, François Bottin, Francesco Naccarato, Benoit Van Troeye, Tonatiuh Rangel, Olivier Gingras, Guido Petretto, Eric Bousquet, Bernard Amadon, Damien Caliste, Cyrus E. Dreyer, D. R. Hamann, Thomas Applencourt, Guillaume Brunin, Jules Denier, Josef W. Zwanziger, Miquel Royo, Gabriel Antonius, Jordan Bieder, Matthieu J. Verstraete, Julia Wiktor, Valentin Planes, Douglas C. Allan, Gérald Jomard, F. Jollet, Sergei Prokhorenko, Gian-Marco Rignanese, Geoffroy Hautier, Michiel van Setten, Michel Côté, Philippe Ghosez, J. Bouchet

Publikováno v: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020)
BASE-Bielefeld Academic Search Engine
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Recercat. Dipósit de la Recerca de Catalunya
instname
Digital.CSIC. Repositorio Institucional del CSIC
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
The Journal of Chemical Physics

Paper published as part of the special topic on Electronic Structure Software
ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc5f9a012fda203a7866ae56c16c06c9
https://hdl.handle.net/2078.1/228535