The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
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 …
predicting electronic excitations in chemical compounds and materials. In the realm of …
TiO2 as a Photocatalyst for Water Splitting—An Experimental and Theoretical Review
Hydrogen produced from water using photocatalysts driven by sunlight is a sustainable way
to overcome the intermittency issues of solar power and provide a green alternative to fossil …
to overcome the intermittency issues of solar power and provide a green alternative to fossil …
Many-body perturbation theory calculations using the yambo code
Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …
condensed matter systems from first principles using many-body methods. As input, yambo …
Metal halide scintillators with fast and self‐absorption‐free defect‐bound excitonic radioluminescence for dynamic X‐ray imaging
Scintillators for radiation detection are of great significance in medical imaging, security, and
nondestructive inspection. The current challenge for scintillators is to simultaneously …
nondestructive inspection. The current challenge for scintillators is to simultaneously …
The Bethe–Salpeter equation formalism: From physics to chemistry
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 …
and accurate tool in the ensemble of computational methods available to chemists in order …
Fully self-consistent finite-temperature in Gaussian Bloch orbitals for solids
We present algorithmic and implementation details for the fully self-consistent finite-
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
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 …
Perspective: Theory of quantum transport in molecular junctions
Molecular junctions, where single molecules are bound to metal or semiconductor
electrodes, represent a unique architecture to investigate molecules in a distinct …
electrodes, represent a unique architecture to investigate molecules in a distinct …
[HTML][HTML] GPAW: An open Python package for electronic structure calculations
We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …
GPAW is based on the projector-augmented wave method and can solve the self-consistent …
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach
We present an implementation of the GW space–time approach that allows cubic-scaling all-
electron calculations with standard Gaussian basis sets without exploiting any localization or …
electron calculations with standard Gaussian basis sets without exploiting any localization or …