High-thoughput calculations at the DFT level already require sophisticated scripts for job generation, execution, error handling and date processing. At the level of many-body perturbation theory the demands become even more stringent. Basically a 'one parameter set fits all' approach does not work anymore and individual converged parameter-sets and computational settings need to be determined. We present the approaches developed to tackle this problem for GW calculations with the Pymatgen/Abipy framework. We discuss our approach of automatic convergence testing, dynamical test grid extension and data analysis. As a first application we calculate the quasiparticle spectrum of 100+ solids. This ensemble size allows for the statistically rele...
The GW approximation of many-body perturbation theory is an accurate method for computing electron a...
The variance reduction techniques are necessary for Monte Carlo calculations in which obtaining a de...
The GW method, which can describe electronic excitations accurately, is a powerful ab initio electro...
High-thoughput calculations at the DFT level already require sophisticated scripts for job generatio...
High-throughput calculations can be seen as one of the key technologies in obtaining large datasets ...
High-thoughput calculations at the DFT level already require sophisticated scripts for job generatio...
We report key advances in the area of GW calculations, review the available software implementations...
International audienceAb initio many-body perturbation theory within the GW approximation is a Green...
The search for new materials based on computational screening relies on methods that accurately pred...
The GW-method is a Green’s function based approach from the field of many body perturbation theory. ...
International audienceThe GW approximation to the formally exact many-body perturbation theory has b...
We report key advances in the area of GW calculations, review the available software implementations...
Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism ...
The GW approximation of many-body perturbation theory is an accurate method for computing electron a...
The variance reduction techniques are necessary for Monte Carlo calculations in which obtaining a de...
The GW method, which can describe electronic excitations accurately, is a powerful ab initio electro...
High-thoughput calculations at the DFT level already require sophisticated scripts for job generatio...
High-throughput calculations can be seen as one of the key technologies in obtaining large datasets ...
High-thoughput calculations at the DFT level already require sophisticated scripts for job generatio...
We report key advances in the area of GW calculations, review the available software implementations...
International audienceAb initio many-body perturbation theory within the GW approximation is a Green...
The search for new materials based on computational screening relies on methods that accurately pred...
The GW-method is a Green’s function based approach from the field of many body perturbation theory. ...
International audienceThe GW approximation to the formally exact many-body perturbation theory has b...
We report key advances in the area of GW calculations, review the available software implementations...
Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism ...
The GW approximation of many-body perturbation theory is an accurate method for computing electron a...
The variance reduction techniques are necessary for Monte Carlo calculations in which obtaining a de...
The GW method, which can describe electronic excitations accurately, is a powerful ab initio electro...