A deterministic global optimization approach for molecular structure determination

Costas D. Maranas, Christodoulos A. Floudas

Research output: Contribution to journalArticle

75 Scopus citations

Abstract

A deterministic global optimization algorithm is introduced for locating global minimum potential energy molecular conformations. The proposed branch and bound type algorithm attains finite e-convergence to the global minimum through the successive refinement of converging lower and upper bounds on the solution. These bounds are obtained through a novel convex lowering bounding of the total potential function and the subsequent solution of a series of nonlinear convex optimization problems. The minimization of the total potential energy function is performed on an independent set of internal coordinates involving only dihedral angles. A number of example problems illustrate the proposed approach.

Original languageEnglish (US)
Pages (from-to)1247-1261
Number of pages15
JournalThe Journal of chemical physics
Volume100
Issue number2
DOIs
StatePublished - Jan 1 1994

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'A deterministic global optimization approach for molecular structure determination'. Together they form a unique fingerprint.

  • Cite this