2 papers
cond-mat.mtrl-sci2024
Precision benchmarks for solids: G0W0 calculations with different basis sets
Maryam Azizi, Francisco A. Delesma, Matteo Giantomassi +10
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfun…
cond-mat.mtrl-sci2022
Adaptively compressed exchange in LAPW
Davis Zavickis, Kristians Kacars, Jānis Cīmurs +1
We present an implementation of the adaptively compressed exchange (ACE) operator in the LAPW formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss…