Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths
| Autor: | Aymeric Blondel, Xavier Blase, Denis Jacquemin, Ivan Duchemin |
|---|---|
| Přispěvatelé: | Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Laboratory of Atomistic Simulation (LSIM ), Modélisation et Exploration des Matériaux (MEM), Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Théorie de la Matière Condensée (TMC ), Institut Néel (NEEL), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), ANR-12-BS04-0001,PANELS,Simulations ab initio innovantes pour le photovoltaïque(2012), ANR-11-EQPX-0004,ARRONAXPLUS,Nucléaire pour la Santé(2011), European Project: 278845,EC:FP7:ERC,ERC-2011-StG_20101014,MARCHES(2012), Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Théorie de la Matière Condensée (NEEL - TMC) |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Physics
010304 chemical physics Series (mathematics) 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Computer Science Applications Computational physics Set (abstract data type) [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Reference values 0103 physical sciences Physical and Theoretical Chemistry Atomic physics Benchmark data 0210 nano-technology ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Journal of Chemical Theory and Computation Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (8), pp.3969-3981. ⟨10.1021/acs.jctc.6b00419⟩ Journal of Chemical Theory and Computation, 2016, 12 (8), pp.3969-3981. ⟨10.1021/acs.jctc.6b00419⟩ |
| ISSN: | 1549-9618 1549-9626 |
| Popis: | Aiming to assess the accuracy of the oscillator strengths determined at the BSE/GW level, we performed benchmark calculations using three complementary sets of molecules. In the first, we considered ∼80 states in Thiel's set of compounds and compared the BSE/GW oscillator strengths to recently determined ADC(3/2) and CC3 reference values. The second set includes the oscillator strengths of the low-lying states of 80 medium to large dyes for which we have determined CC2/aug-cc-pVTZ values. The third set contains 30 anthraquinones for which experimental oscillator strengths are available. We find that BSE/GW accurately reproduces the trends for all series with excellent correlation coefficients to the benchmark data and generally very small errors. Indeed, for Thiel's sets, the BSE/GW values are more accurate (using CC3 references) than both CC2 and ADC(3/2) values on both absolute and relative scales. For all three sets, BSE/GW errors also tend to be nicely spread with almost equal numbers of positive and negative deviations as compared to reference values. |
| Databáze: | OpenAIRE |
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