Jörg Neugebauer
Max Planck Society
529 Papers
2.8K Citations
Jörg Neugebauer is an academic researcher from Max Planck Society. The author has contributed to research in topics: Ab initio & Density functional theory. The author has an hindex of 81, co-authored 491 publications. Previous affiliations of Jörg Neugebauer include Praxis & University of Paderborn.
Chat about Author
Papers
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals
TL;DR: In this paper, a combined ab initio-spin quantum Monte Carlo (QMC) approach is proposed to compute thermodynamic properties of magnetic materials by first principles, and the proposed approach is a mapping of the magnetic long-range system onto an effective, nearest-neighbor quantum Heisenberg model, for which the QMC approach provides a numerically exact solution.
A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix
TL;DR: It is demonstrated that the anharmonic part of the free energy amounts to the order of 0.1-0.4 kcal/mol per peptide unit for all analysed conformations, which stabilizes the helical conformations with respect to the fully extended structure.
Surface energetics, pit formation, and chemical ordering in InGaN alloys
TL;DR: In this paper, first-principle calculations of the structure and energetics of the GaN(101_1) surface are presented, and a strong preference for In surface segregation and occupation of specific surface sites is demonstrated.
Design and discovery of materials guided by theory and computation
Long Qing Chen,Li Dong Chen,Sergei V. Kalinin,Gerhard Klimeck,Sanat K. Kumar,Jörg Neugebauer,Ichiro Terasaki +6 more
- 25 Nov 2015
TL;DR: The new journal, npj Computational Materials, aims to publish timely original research or perspective and review articles on the design of materials guided by theory/Computation, by a combination of theory/computation and experiment, the validation of the computationally predicted/designed materials by experiments, and/or the fundamental understanding of their structures and properties.
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron
TL;DR: In this article, a combined ab initio approach to calculate the thermodynamic properties of bcc iron including vibrational, electronic, and magnetic free-energy contributions is derived, with special emphasis on the magnetic contribution that is obtained using the frozen-magnon approach combined with Monte Carlo (MC) calculations.