Dimensional strategies and the minimization problem: Barrier-avoiding algorithms

Journal Article · Thu Nov 25 00:00:00 EST 1999 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp9920949· OSTI ID:20013054

Faken, D B; Voter, A F; Freeman, D L; Doll, J D

In the present paper the authors examine the role of dimensionality in the minimization problem. Since it has such a powerful influence on the topology of the associated potential energy landscape, the authors argue that it may prove useful to alter the dimensionality of the space of the original minimization problem. The general idea is explored in the context of finding the minimum energy geometries of Lennard-Jones clusters. It is shown that it is possible to locate barrier-free, high-dimensional pathways that connect local, three-dimensional cluster minima. The performance of the resulting, barrier-avoiding minimization algorithm is examined for clusters containing as many as 55 atoms.

• Research Organization: Brown Univ., Providence, RI (US); Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Rhode Island, Kingston, RI (US)
• Sponsoring Organization: National Science Foundation (NSF); USDOE
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 20013054
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 103, Issue 47; Other Information: PBD: 25 Nov 1999; ISSN 1089-5639
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ALGORITHMS
DIMENSIONS
MATHEMATICAL MODELS
POTENTIAL ENERGY
SURFACES