404 citations · 3.9k across the 44 of their papers we have counts for
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The (33)-SiC-() Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search
Jan Kloppenburg, Lydia Nemec, Björn Lange +2
Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the () or $(…
Determining Surface Phase Diagrams Including Anharmonic Effects
Yuanyuan Zhou, Matthias Scheffler, Luca M. Ghiringhelli
We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive…
Parametrically Constrained Geometry Relaxations for High-Throughput Materials Science
Maja-Olivia Lenz, Thomas A. R. Purcell, David Hicks +3
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional m…
Big-Data-Driven Materials Science and its FAIR Data Infrastructure
Claudia Draxl, Matthias Scheffler
This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chance…
Beyond scaling relations for the description of catalytic materials
Mie Andersen, Sergey V. Levchenko, Matthias Scheffler +1
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently dev…
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations
Sergey V. Levchenko, Matthias Scheffler
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electroni…