GW method and Bethe–Salpeter equation for calculating electronic excitations
X Leng, F **, 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 …
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 …
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
Reliable prediction with tuned range-separated functionals of the singlet–triplet gap in organic emitters for thermally activated delayed fluorescence
The thermally activated delayed fluorescence (TADF) mechanism has recently attracted
significant interest in the field of organic light-emitting diodes (OLEDs). TADF relies on the …
significant interest in the field of organic light-emitting diodes (OLEDs). TADF relies on the …
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 …
Gap renormalization of molecular crystals from density-functional theory
Fundamental gap renormalization due to electronic polarization is a basic phenomenon in
molecular crystals. Despite its ubiquity and importance, all conventional approaches within …
molecular crystals. Despite its ubiquity and importance, all conventional approaches within …
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 …
Coulomb-hole summations and energies for calculations with limited number of empty orbitals: A modified static remainder approach
Ab initio GW calculations are a standard method for computing the spectroscopic properties
of many materials. The most computationally expensive part in conventional …
of many materials. The most computationally expensive part in conventional …
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 …