Browsing Kjemisk institutt by Author "Rebolini, Elisa"

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  • Calculating excitation energies by extrapolation along adiabatic connections 
    Rebolini, Elisa; Toulouse, Julien; Teale, Andrew Michael; Helgaker, Trygve; Savin, A (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the ...
  • DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science 
    Teale, Andrew Michael; Helgaker, Trygve; Savin, Andreas; Adamo, Carlo; Aradi, Balint; Arbuznikov, Alexei V.; Ayers, Paul W.; Baerends, Evert Jan; Barone, Vincenzo; Calaminici, Patrizia; Cances, Eric; Carter, Emily A.; Chattaraj, Pratim Kumar; Chermette, Henry; Ciofini, Ilaria; Crawford, T. Daniel; de Proft, Frank; Dobson, John F.; Draxl, Claudia; Frauenheim, Thomas; Fromager, Emmanuel; Fuentealba, Patricio; Gagliardi, Laura; Galli, Giulia; Gao, Jaili; Geerlings, Paul; Gidopoulos, Nikitas I.; Gill, Peter M. W.; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg; Jensen, Hans Jørgen Aagaard; Johnson, Erin R.; Jones, Robert O.; Kaupp, Martin; Köster, Andreas M.; Kronik, Leeor; Krylov, Anna I.; Kvaal, Simen; Laestadius, Andre; Levy, Mel; Lewin, Mathieu; Liu, Shubin; Loos, Pierre-Francois; Maitra, Neepa T.; Neese, Frank; Perdew, John P.; Pernal, Katarzyna; Pernot, Pascal; Piecuch, Piotr; Rebolini, Elisa; Reining, Lucia; Romaniello, Pina; Ruzsinszky, Adrienn; Salahub, Dennis R.; Scheffler, Matthias; Schwerdtfeger, Peter; Staroverov, Viktor N.; Sun, Jianwei; Tellgren, Erik Ingemar; Tozer, David J.; Trickey, Samuel B.; Ullrich, Carsten A.; Vela, Alberto; Vignale, Giovanni; Wesolowski, Tomasz A.; Xu, Xin; Yang, Weitao (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    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 ...
  • Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions 
    Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    We present a generalization of the divide–expand–consolidate (DEC) framework for local coupled-cluster calculations to periodic systems and test it at the second-order Møller–Plesset (MP2) level of theory. For simple model ...
  • Representation of the virtual space in extended systems – a correlation energy convergence study 
    Hansen, Audun Skau; Baardsen, Gustav; Rebolini, Elisa; Maschio, Lorenzo; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    We present an investigation of the convergence behaviour of the local second-order Møller-Plesset perturbation theory (MP2) correlation energy toward the canonical result for three insulating crystals with either projected ...