title: Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.
abstract: Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined.
authors: Institut Néel, CNRS and University Joseph Fourier, , BP 166, 38042 Grenoble Cedex 09, France.
authors: C
authors: C
authors: Faber
authors: P
authors: P
authors: Boulanger
authors: C
authors: C
authors: Attaccalite
authors: I
authors: I
authors: Duchemin
authors: X
authors: X
authors: Blase
mesh_terms: D000465:Algorithms; D001429:Bacteriochlorophylls / Q000737:chemistry; D001671:Biochemistry / Q000379:methods*; D002384:Catalysis; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry; D005740:Gases; D008962:Models, Theoretical; D055095:Optics and Photonics; D009930:Organic Chemicals / Q000737:chemistry*; D010777:Photochemistry / Q000379:methods*; D011166:Porphyrins / Q000737:chemistry; D015032:Zinc / Q000737:chemistry
chemical_list: D001429:Bacteriochlorophylls; D037741:Fullerenes; D005740:Gases; D009930:Organic Chemicals; D011166:Porphyrins; D015032:Zinc
keywords: ab initio simulations; density functional theory; many-body perturbation theory; molecular systems; optical properties; theory and modelling