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The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
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 …
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
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 …
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
Develo** nonflammable electrolytes with wide electrochemical windows is of great
importance for energy storage devices. Water-in-salt electrolytes (WiSE) have attracted great …
importance for energy storage devices. Water-in-salt electrolytes (WiSE) have attracted great …
Large scale GW calculations
We present GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …
which employ an efficient contour deformation technique for frequency integration and do …
Alignment of electronic energy levels at electrochemical interfaces
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 …
boundaries. Bringing two phases in contact at an interface will alter the surface potentials …
The birth and evolution of solvated electrons in the water
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 …
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
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 …
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
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 …
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
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 …
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
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 …
solutions of the Bethe-Salpeter equation (BSE) that accounts for the Coulomb interaction of …