22 citations · 35 across the 10 of their papers we have counts for
4 papers · 1 filter
Machine Learning Accelerated Descriptor Design for Catalyst Discovery in CO to Methanol Conversion
Prajwal Pisal, Ondrej Krejci, Patrick Rinke
Transforming CO into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining hig…
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…
Similarity-Based Analysis of Atmospheric Organic Compounds for Machine Learning Applications
Hilda Sandström, Patrick Rinke
The formation of aerosol particles in the atmosphere impacts air quality and climate change, but many of the organic molecules involved remain unknown. Machine learning could aid i…
Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
Maryam Azizi, Jan Wilhelm, Dorothea Golze +5
Electronic structure calculations based on many-body perturbation theory (e.g. GW or the random-phase approximation (RPA)) require function evaluations in the complex time and freq…