1.5k citations · 3k across the 11 of their papers we have counts for
11 papers
Trends in atomistic simulation software usage
Leopold Talirz, Luca M. Ghiringhelli, Berend Smit
Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continu…
Towards GW Calculations on Thousands of Atoms
Jan Wilhelm, Dorothea Golze, Leopold Talirz +2
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementat…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
AiiDAlab -- an ecosystem for developing, executing, and sharing scientific workflows
Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt +10
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research so…
Materials Cloud, a platform for open computational science
Leopold Talirz, Snehal Kumbhar, Elsa Passaro +17
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archiv…
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin +19
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developm…
Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination
Leopold Talirz, Hajo Söde, Shigeki Kawai +7
We study the band gap of finite armchair graphene nanoribbons (7-AGNRs) on Au(111) through scanning tunneling microscopy/spectroscopy combined with density functional theor…
Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory
Jack Wetherell, Matthew Hodgson, Leopold Talirz +1
For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT) owing to its low computational cost. However, the e…
On-surface synthesis of graphene nanoribbons with zigzag edge topology
Pascal Ruffieux, Shiyong Wang, Bo Yang +11
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and…
Giant edge state splitting at atomically precise zigzag edges
Shiyong Wang, Leopold Talirz, Carlo A. Pignedoli +4
Zigzag edges of graphene nanostructures host localized electronic states that are predicted to be spin-polarized. However, these edge states are highly susceptible to edge roughnes…
Electronic Band Dispersion of Graphene Nanoribbons via Fourier-Transformed Scanning Tunneling Spectroscopy
Hajo Söde, Leopold Talirz, Oliver Gröning +6
Atomically precise armchair graphene nanoribbons of width (7-AGNRs) are investigated by scanning tunneling spectroscopy (STS) on Au(111). The analysis of energy-dependent sta…