Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

conference

Data-driven approach to accelerate the development of bond-order-potentials

Jan Jenke, Ruhr-Universität Bochum, Bochum, Germany

Aparna Subramanyam, Ruhr-Universität Bochum, Bochum, Germany

Alvin Ladines, Ruhr-Universität Bochum, Bochum, Germany

Thomas Hammerschmidt, Ruhr-Universität Bochum, Bochum, Germany

Ralf Drautz, Ruhr-Universität Bochum, Bochum, Germany

Time & Place
  • Date: 15.05.2018
  • Time:
  • Place: DPG Spring Meeting, Berlin, Germany

Abstract

Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab-initio calculations. However, the transferability of interatomic potentials to atomic environments which were not included in the parameterization of the potential is often unknown and a (re-)parameterization usually very time consuming. We suggest a data-driven approach to overcome these problems for the development of tight-binding (TB) based bond-order-potentials (BOP). The parameterization is mapped to a multi-dimensional optimization problem, which is initialized by a comprehensive database of TB parameters across the periodic table. Using a 2d structure map we systematically sample the possible atomic environments during the parameterization process. This also allows us to predict and analyse the transferability to structures which were not included in the parameterization process. We demonstrate that our method accelerates the development of BOPs with a transparent parameterization process and at the same time provides a direct and quantitative measurement of transferability.

back
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N