Publications of Matthias Scheffler

Scheffler, M.: The base of multi-scale modeling: Assessing the accuracy and reliability of electronic-structure theory. CECAM-Workshop on Perspectives and Challenges of Many-Particle Methods, Bremen, Germany (2011)

Langer, M. F.: Machine Learning for Atomistic Modeling: Representations and Thermal Transport. Dissertation, Technische Universität, Berlin (2023)

Bi, S.: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. Dissertation, Humboldt Universität zu, Berlin (2023)

Dragoumi, M.: Quasiparticle energies from second-order perturbation theory. Dissertation, Freie Universität, Berlin (2022)

Regler, B.: Systematic identification of relevant features for the statistical modeling of materials properties of crystalline solids. Dissertation, Freie Universität, Berlin (2022)

Leitherer, A.: Robust recognition and exploratory analysis of crystal structures using machine learning. Dissertation, Humboldt Universität, Berlin (2022)

Ahmetcik, E.: Artificial intelligence for crystal structure prediction. Dissertation, Technische Universität, Berlin (2022)

Knoop, F.: Heat transport in strongly anharmonic solids from first principles. Dissertation, Humboldt-Universität zu, Berlin (2022)

Yuan, Z.: Electrical conductivity from first principles. Dissertation, Humboldt-Universität zu, Berlin (2022)

Lenz-Himmer, M.-O.: Towards efficient novel materials discovery: Acceleration of high-throughput calculations and semantic management of big data using ontologies. Dissertation, Humboldt-Universität, Berlin (2022)

Zhou, Y.: Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. Dissertation, Technische Universität, Berlin (2020)

Kokott, S.: First-principles Investigation of Small Polarons in Metal Oxides. Dissertation, Humboldt Universität, Berlin (2018)

Ihrig, A.: 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. Dissertation, Freie Universität, Berlin (2017)

Supady, A.: Exploring Molecular Conformational Space. Dissertation, Freie Universität, Berlin (2016)

Zhao, X.: Adsorbate-adsorbate interactions on metal and metal oxide surfaces: critical role in surface structures and reactions. Dissertation, Technische Universität, Berlin (2015)

Knuth, F.: Strain and Stress: Derivation, Implementation, and Application to Organic Crystals. Dissertation, Freie Universität, Berlin (2015)

Richter, N.: Charged point defects in oxides – a case study of MgO bulk and surface F centers. Dissertation, Technische Universität, Berlin (2013)

Atalla, V.: Density-functional theory and beyond for organic electronic materials. Dissertation, Technische Universität, Berlin (2013)

Yan, Q.: Theoretical Study of Material and Device Properties of Group-III Nitrides. Dissertation, University of California Santa Barbara, St. Barbara (2012)

Rossi, M.: Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase. Dissertation, Technische Universität, Berlin (2011)