Smooth Constrained Heuristic Optimization of a Combinatorial Chemical Space

Abstract

Several algorithms for optimizing a combinatorial subspace of chemical compound space with constraints are compared. The test system is a library of organic chromophores for electro-optic applications. The hyperpolarizability is maximized while the absorption in the range of 400-700 nm is constrained to zero. The best payoff in terms of primary objective, feasibility, and computational cost is achieved using a heuristic reordering of orthogonal search directions.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
May 01, 2015
Accession Number
ADA620145

Entities

People

  • Berend C. Rinderspacher

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Advanced Electronics
  • Weapons Technologies

DTIC Thesaurus Topics

  • Absorption
  • Abstracts
  • Algorithms
  • Chemical Compounds
  • Chemistry
  • Chromophores
  • Computational Chemistry
  • Density Functional Theory
  • Dipole Moments
  • Information Processing
  • Materials
  • Military Research
  • Molecules
  • Optical Properties
  • Optimization
  • Organic Compounds
  • Spectra

Readers

  • Analytical Chemistry
  • Materials Science and Engineering.
  • Operations Research

Technology Areas

  • Space