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 …
Quantum defects by design
Optically active point defects in wide-bandgap crystals are leading building blocks for
quantum information technologies including quantum processors, repeaters, simulators, and …
quantum information technologies including quantum processors, repeaters, simulators, and …
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 …
Benchmark of GW Methods for Core-Level Binding Energies
The GW approximation has recently gained increasing attention as a viable method for the
computation of deep core-level binding energies as measured by X-ray photoelectron …
computation of deep core-level binding energies as measured by X-ray photoelectron …
[HTML][HTML] Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
This paper summarises the theory and functionality behind Questaal, an open-source suite
of codes for calculating the electronic structure and related properties of materials from first …
of codes for calculating the electronic structure and related properties of materials from first …
Multichannel Dyson Equation: Coupling Many-Body Green's Functions
We present the multichannel Dyson equation that combines two or more many-body Green's
functions to describe the electronic structure of materials. In this work we use it to model …
functions to describe the electronic structure of materials. In this work we use it to model …
Connections and performances of Green's function methods for charged and neutral excitations
In recent years, Green's function methods have garnered considerable interest due to their
ability to target both charged and neutral excitations. Among them, the well-established GW …
ability to target both charged and neutral excitations. Among them, the well-established GW …
Sparse sampling approach to efficient ab initio calculations at finite temperature
Efficient ab initio calculations of correlated materials at finite temperatures require compact
representations of the Green's functions both in imaginary time and in Matsubara frequency …
representations of the Green's functions both in imaginary time and in Matsubara frequency …
Low-order scaling quasiparticle self-consistent GW for molecules
Low-order scaling GW implementations for molecules are usually restricted to
approximations with diagonal self-energy. Here, we present an all-electron implementation …
approximations with diagonal self-energy. Here, we present an all-electron implementation …
Low-Order Scaling G0W0 by Pair Atomic Density Fitting
We derive a low-scaling G 0 W 0 algorithm for molecules using pair atomic density fitting
(PADF) and an imaginary time representation of the Green's function and describe its …
(PADF) and an imaginary time representation of the Green's function and describe its …