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 …

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

Y **, D Rocca, G Galli - Chemical Society Reviews, 2013 - pubs.rsc.org
We describe state of the art methods for the calculation of electronic excitations in solids and
molecules, based on many body perturbation theory, and we discuss some applications of …

Switching of redox levels leads to high reductive stability in water-in-salt electrolytes

F Wang, Y Sun, J Cheng - Journal of the American Chemical …, 2023 - ACS Publications
Develo** nonflammable electrolytes with wide electrochemical windows is of great
importance for energy storage devices. Water-in-salt electrolytes (WiSE) have attracted great …

Large scale GW calculations

M Govoni, G Galli - Journal of chemical theory and computation, 2015 - ACS Publications
We present GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …

Alignment of electronic energy levels at electrochemical interfaces

J Cheng, M Sprik - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
The position of electronic energy levels in a phase depends on the surface potentials at its
boundaries. Bringing two phases in contact at an interface will alter the surface potentials …

The birth and evolution of solvated electrons in the water

F Novelli, K Chen, A Buchmann… - Proceedings of the …, 2023 - National Acad Sciences
The photo-induced radiolysis of water is an elementary reaction in biology and chemistry,
forming solvated electrons, OH radicals, and hydronium cations on fast time scales. Here …

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory

D Rocca, D Lu, G Galli - The Journal of chemical physics, 2010 - pubs.aip.org
We describe an ab initio approach to compute the optical absorption spectra of molecules
and solids, which is suitable for the study of large systems and gives access to spectra within …

Proton quantum coherence observed in water confined in silica nanopores

V Garbuio, C Andreani, S Imberti… - The Journal of …, 2007 - pubs.aip.org
Deep inelastic neutron scattering measurements of water confined in nanoporous xerogel
powders, with average pore diameters of 24 and 82 Å⁠, have been carried out for pore …

Origin of the optical contrast in phase-change materials

W Wełnic, S Botti, L Reining, M Wuttig - Physical review letters, 2007 - APS
Several chalcogenide alloys exhibit a pronounced contrast between the optical absorption
in the metastable rocksalt and in the amorphous phase. This phenomenon is the basis for …

Efficient approach to solve the Bethe-Salpeter equation for excitonic bound states

F Fuchs, C Rödl, A Schleife, F Bechstedt - Physical Review B—Condensed …, 2008 - APS
Excitonic effects in optical spectra and electron-hole pair excitations are described by
solutions of the Bethe-Salpeter equation (BSE) that accounts for the Coulomb interaction of …