The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

D Golze, M Dvorak, P Rinke - Frontiers in chemistry, 2019 - frontiersin.org
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

The Bethe–Salpeter equation formalism: From physics to chemistry

X Blase, I Duchemin, D Jacquemin… - The Journal of Physical …, 2020 - ACS Publications
The Bethe–Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient
and accurate tool in the ensemble of computational methods available to chemists in order …

The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges

X Blase, I Duchemin, D Jacquemin - Chemical Society Reviews, 2018 - pubs.rsc.org
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …

0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

D Jacquemin, I Duchemin, X Blase - Journal of chemical theory …, 2015 - ACS Publications
The 0–0 energies of 80 medium and large molecules have been computed with a large
panel of theoretical formalisms. We have used an approach computationally tractable for …

Benchmarking the Bethe–Salpeter formalism on a standard organic molecular set

D Jacquemin, I Duchemin, X Blase - Journal of Chemical Theory …, 2015 - ACS Publications
We perform benchmark calculations of the Bethe–Salpeter vertical excitation energies for
the set of 28 molecules constituting the well-known Thiel's set, complemented by a series of …

Connections and performances of Green's function methods for charged and neutral excitations

E Monino, PF Loos - The Journal of Chemical Physics, 2023 - pubs.aip.org
In recent years, Green's function methods have garnered considerable interest due to their
ability to target both charged and neutral excitations. Among them, the well-established GW …

Benchmarking the performance of time-dependent density functional theory methods on biochromophores

Y Shao, Y Mei, D Sundholm… - Journal of chemical theory …, 2019 - ACS Publications
Quantum chemical calculations are important for elucidating light-capturing mechanisms in
photobiological systems. The time-dependent density functional theory (TDDFT) has …

Intramolecular hydrogen bonding plays a crucial role in the photophysics and photochemistry of the GFP chromophore

G Cui, Z Lan, W Thiel - Journal of the American Chemical Society, 2012 - ACS Publications
In commonly studied GFP chromophore analogues such as 4-(4-hydroxybenzylidene)-1, 2-
dimethyl-1H-imidazol-5 (4H)-one (PHBDI), the dominant photoinduced processes are cis …

GW method and Bethe–Salpeter equation for calculating electronic excitations

X Leng, F Jin, M Wei, Y Ma - Wiley Interdisciplinary Reviews …, 2016 - Wiley Online Library
The introduction of GW approximation to the electron's self‐energy by Hedin in the 1960s,
where G and W denote the one‐particle Green's function and the screened Coulomb …

Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms

C Faber, P Boulanger, C Attaccalite… - … of the Royal …, 2014 - royalsocietypublishing.org
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 …