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Ivan Duchemin
Researcher at University of Grenoble
Publications - 112
Citations - 3582
Ivan Duchemin is an academic researcher from University of Grenoble. The author has contributed to research in topics: Density functional theory & Germanium. The author has an hindex of 34, co-authored 103 publications receiving 2911 citations. Previous affiliations of Ivan Duchemin include CEA Grenoble & University of California, Davis.
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0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
TL;DR: It is shown that (i) ADC(2) and CC2 values are extremely close to each other but for systems absorbing at low energies; (ii) the linear-response PCM scheme tends to overestimate solvation effects; and (iii) the average impact of nonequilibrium correction on 0–0 energies is negligible.
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Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.
TL;DR: It is shown that a simple self-consistent scheme at the GW level, with an update of the quasiparticle energies, not only leads to a much better agreement with reference values, but also significantly reduces the impact of the starting DFT functional.
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The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
TL;DR: Compared with higher level wavefunction based methods and experimental results, the advantages of BSE over TD-DFT are presented, including an accurate description of charge-transfer states and an improved accuracy for the challenging cyanine dyes.
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Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.
TL;DR: 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.
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Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules
Sabine Körbel,Paul Boulanger,Paul Boulanger,Ivan Duchemin,Xavier Blase,Xavier Blase,Miguel A. L. Marques,Silvana Botti +7 more
TL;DR: Calculations validate the accuracy of the parameter-free GW and Bethe-Salpeter formalisms for this class of systems, opening the way to the study of large clusters containing transition metal atoms of interest for photovoltaic applications.