Publications of Matthias Scheffler

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E. Moerman: Basis set and system size convergence of Equation-of-motion coupled-cluster band gaps for extended systems. Humboldt-Universität zu Berlin

M.F. Langer: Machine Learning for Atomistic Modeling: Representations and Thermal Transport. Technische Universität Berlin

S. Bi: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. Humboldt Universität zu Berlin

M. Dragoumi: Quasiparticle energies from second-order perturbation theory. Freie Universität Berlin

B. Regler: Systematic identification of relevant features for the statistical modeling of materials properties of crystalline solids. Freie Universität Berlin

A. Leitherer: Robust recognition and exploratory analysis of crystal structures using machine learning. Humboldt Universität Berlin

E. Ahmetcik: Artificial intelligence for crystal structure prediction. Technische Universität Berlin

F. Knoop: Heat transport in strongly anharmonic solids from first principles. Humboldt-Universität zu Berlin

Z. Yuan: Electrical conductivity from first principles. Humboldt-Universität zu Berlin

M.-O. Lenz-Himmer and M. Scheffler: Towards efficient novel materials discovery: Acceleration of high-throughput calculations and semantic management of big data using ontologies. Humboldt-Universität Berlin

Y. Zhou: Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. Technische Universität Berlin

S. Kokott: First-principles Investigation of Small Polarons in Metal Oxides. Humboldt Universität Berlin

A. Ihrig: Lower-scaling advanced correlation methods with local Resolution of Identity strategies: A large-scale parallel and in-memory Laplace-Transformed MP2 for both molecular and periodic systems. Freie Universität Berlin