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 …
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 …
Comprehensive suppression of single-molecule conductance using destructive σ-interference
The tunnelling of electrons through molecules (and through any nanoscale insulating and
dielectric material) shows exponential attenuation with increasing length, a length …
dielectric material) shows exponential attenuation with increasing length, a length …
GW100: Benchmarking G0W0 for Molecular Systems
We present the GW 100 set. GW 100 is a benchmark set of the ionization potentials and
electron affinities of 100 molecules computed with the GW method using three independent …
electron affinities of 100 molecules computed with the GW method using three independent …
Electronic structure of atomically precise graphene nanoribbons
Some of the most intriguing properties of graphene are predicted for specifically designed
nanostructures such as nanoribbons. Functionalities far beyond those known from extended …
nanostructures such as nanoribbons. Functionalities far beyond those known from extended …
Benchmark of methods for azabenzenes
Many-body perturbation theory in the GW approximation is a useful method for describing
electronic properties associated with charged excitations. A hierarchy of GW methods exists …
electronic properties associated with charged excitations. A hierarchy of GW methods exists …
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 …
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 …
where G and W denote the one‐particle Green's function and the screened Coulomb …
Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic Approach
We develop a formalism to calculate the quasiparticle energy within the GW many-body
perturbation correction to the density functional theory. The occupied and virtual orbitals of …
perturbation correction to the density functional theory. The occupied and virtual orbitals of …
calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
In a recent paper [Nguyen, Phys. Rev. B 85, 081101 (R)(2012) PRBMDO 1098-0121
10.1103/PhysRevB. 85.081101] we presented an approach to evaluate quasiparticle …
10.1103/PhysRevB. 85.081101] we presented an approach to evaluate quasiparticle …