Zobrazeno 1 - 10
of 205
pro vyhledávání: '"Bruneval, Fabien"'
Autor:
Förster, Arno, Bruneval, Fabien
Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly simple approx
Externí odkaz:
http://arxiv.org/abs/2410.17843
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting for the so-called non-dynamic electronic correlation effects. Up to now,
Externí odkaz:
http://arxiv.org/abs/2410.03620
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have emerged where el
Externí odkaz:
http://arxiv.org/abs/2403.08240
Autor:
Bruneval, Fabien, Förster, Arno
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the so-called
Externí odkaz:
http://arxiv.org/abs/2401.12892
Autor:
Besalú-Sala, Pau, Bruneval, Fabien, Pérez-Jiménez, Ángel José, Sancho-García, Juan Carlos, Rodríguez-Mayorga, Mauricio
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic connection flu
Externí odkaz:
http://arxiv.org/abs/2306.04418
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging objective th
Externí odkaz:
http://arxiv.org/abs/2304.13296
Autor:
Williams, Kiel T., Yao, Yuan, Li, Jia, Chen, Li, Shi, Hao, Motta, Mario, Niu, Chunyao, Ray, Ushnish, Guo, Sheng, Anderson, Robert J., Li, Junhao, Tran, Lan Nguyen, Yeh, Chia-Nan, Mussard, Bastien, Sharma, Sandeep, Bruneval, Fabien, van Schilfgaarde, Mark, Booth, George H., Chan, Garnet Kin-Lic, Zhang, Shiwei, Gull, Emanuel, Zgid, Dominika, Millis, Andrew, Umrigar, Cyrus J., Wagner, Lucas K.
Publikováno v:
Phys. Rev. X 10, 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:
http://arxiv.org/abs/1910.00045
Autor:
Rangel, Tonatiuh, Del Ben, Mauro, Varsano, Daniele, Antonius, Gabriel, Bruneval, Fabien, da Jornada, Felipe H., van Setten, Michiel J., Orhan, Okan K., O'Regan, David D., Canning, Andrew, Ferretti, Andrea, Marini, Andrea, Rignanese, Gian-Marco, Deslippe, Jack, Louie, Steven G., Neaton, Jeffrey B.
Publikováno v:
Comput. Phys. Commun. 255, 107242 (2020)
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn-Sham eigen
Externí odkaz:
http://arxiv.org/abs/1903.06865
Akademický článek
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Publikováno v:
In Journal of Nuclear Materials October 2022 569
