87 citations · 153 across the 6 of their papers we have counts for
6 papers
Automated Workflow for Accurate High-Throughput GW Calculations
Lorenzo Varrassi, Florian Ellinger, Espen Flage-Larsen +4
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdep…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
A Monte Carlo method for solving the NEGF equations for electron transport
Lars Musland, Espen Flage-Larsen, Joakim Bergli
We derive, by introducing restrictions to the lesser self energy, a Monte Carlo scheme that solves the NEGF equations for electron transport. In doing so we formally prove that the…
Role of the self-interaction error in studying chemisorption on graphene from first-principles
Simone Casolo, Espen Flage-Larsen, Ole Martin Løvvik +2
Adsorption of gaseous species, and in particular of hydrogen atoms, on graphene is an important process for the chemistry of this material. At the equilibrium geometry, the H atom…
Bond analysis of cobalt and iron based skutterudites: elongated lanthanum bonds in LaFe4P12
Espen Flage-Larsen, Ole Martin Loevvik, Oeystein Prytz +1
Motivated by the possibility of further improving the thermoelectric properties of skutterudites we investigate charge transfer and bonding in this class of materials using density…