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Automated Construction of Potential Energy Surfaces
Molecular Physics
  • Calvin Mukarakate
  • Steve Alexandre Ndengué
  • Richard Dawes, Missouri University of Science and Technology
Methods to construct molecular potential energy surfaces through automated generation of ab initio electronic structure data are reviewed. Given a chosen method for fitting ab initio data (electronic energies represented at particular geometries) into an analytic surface, the questions of how best to select the data point locations and how to interface an electronic structure software package with fitting codes in parallel on a high-performance computing cluster are addressed. It is shown that methods based on interpolating moving least squares fitting are useful as they lend themselves to an algorithm which iteratively refines the fitted surface towards arbitrary accuracy. Several variants of the method are illustrated through examples including spectroscopic potentials for van der Waals systems, systems with high permutation symmetry, reactive systems, and systems with multiple coupled electronic states. An outlook identifying areas for future development is given.
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
  • Automation,
  • Cluster computing,
  • Electronic structure,
  • Iterative methods,
  • Molecular physics,
  • Polyethylenes,
  • Potential energy,
  • Potential energy surfaces,
  • Quantum chemistry,
  • Van der Waals forces, automated,
  • Automated construction,
  • Coupled electronic state,
  • High-performance computing clusters,
  • IMLS,
  • Interpolating moving least squares,
  • Molecular potential energies,
  • Least squares approximations,
  • PES
Document Type
Article - Journal
Document Version
File Type
© 2015 Taylor & Francis Ltd., All rights reserved.
Publication Date
Citation Information
Calvin Mukarakate, Steve Alexandre Ndengué and Richard Dawes. "Automated Construction of Potential Energy Surfaces" Molecular Physics Vol. 114 Iss. 1 (2015) p. 1 - 18 ISSN: 0026-8976
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