Quantum molecular modeling with simulated annealing—a distributed processing and visualization application

  • Authors:

  • D. Hohl;R. Idaszak;R. O. Jones

  • Affiliations:

  • Stabsstelle Supercomputing, Forschungszentrum Jülich, D-5170 Jülich, Germany and National Center for Supercomputing Applications, University of Illinois at Urbana Champaign, Urbana, IL;National Center for Supercomputing Applications, University of Illinois at Urbana Champaign, Urbana, IL;Institut für Festkörperforschung, Forschungszentrum Jülich, D-5170 Jülich, Germany

  • Venue:
  • Proceedings of the 1990 ACM/IEEE conference on Supercomputing
  • Year:
  • 1990

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Abstract

A quantum-mechanical method for calculating the geometrical structure of small molecules is presented. A combination of the density functional (DF) method with finite-temperature molecular dynamics (MD) and simulated annealing techniques provides a reliable scheme for sampling energy surfaces, without being trapped in energetically unfavorable local minima. We demonstrate its value and efficiency by computing previously unknown geometries of small clusters composed of phosphorus, sulphur, selenium and oxygen atoms. The implementation combines distributed processing with real-time visualization and allows instantaneous interaction with the simulation. The computationally demanding quantum mechanics problem is solved on a Cray supercomputer, communicating with a Silicon Graphics Incorporated (SGI) workstation in a UNIX environment using SGI's Distributed Graphics Library (DGL). We show that real-time visualization and interaction enhance scientific productivity greatly.