Algorithms, evolutionary

For a more complete list of references, including experimental work, the interested reader is referred in particular to Refs. 1-3, 16, 19-21, 23, and 24, and references in these. 

Basis Sets Correlation Consistent Sets Configuration Interaction Configuration Interaction Semiempirkal Calculations Coupled-cluster Theory Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field M0ller-Plesset Perturbation Theory Spectroscopy Computational Methods Spin Contamination, 

Feller and E. R. Davidson, in Theoretical Models of Chemical Bonding , ed. Z. B. Maksic, Springer-Verlag, Heidelberg, 1991, Vol. 3, pp. 430-453, and refs, therein. 

Chipman, Theor. Chlm. Acta, 1989, 76, 73-84 D. M. Chipman, J. Chem. Phys., 1989, 91, 5455-5465 D. M. Chip-man, Theor. Chlm. Acta, 1992, 82, 93-115 D. M. Chipman, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy , ed. S. R. Langhoff, Kluwer, Amsterdam, 1995, pp. 109-138, and refs, therein. 

Huzinaga, Approximate Atomic Function. 1 , Univ. of Alberta. Edmonton. Canada, 1971 S. Huzinaga, J. Chem. Phy.%., 1965, 42, 1293-1302 S. Huzinaga and Y. Sakai, J. Chem. Phys.. 1969,50, 1371-1381. 

---

A. V. Homeyer, Evolutionary Algorithms and Applications in Chemistry, in Handbook of Chemoinformatics -From Data To Knowledge, J. Gasteiger (Ed.), Weinheim, Wiley-VCH, 2003. 

Je next introduce the basic algorithms and then describe some of the mmy variants upon lem. We then discuss two methods called evolutionary algorithms and simulated anneal-ig, which are generic methods for locating the globally optimal solution. Finally, we discuss jme of the ways in which one might cinalyse the data from a conformational malysis in rder to identify a representative set of conformations. 

Finding the Global Energy Minimum Evolutionary Algorithms and Simulated Annealing... 

D E and D R Westhead 1996. Evolutionary Algorithms in Computer-aided Molecular Design. ournal of Computer-Aided Molecular Design 10 337-358. 

Jones G 1998. Genetic and Evolutionary Algorithms. In Schleyer, P v R, N L Allinger, T Clark, J Ga Steiger, P A Kollman, H F Schaefer III and P R Schreiner (Editors) The Encyclopedia oj Computational Chemistry. Chichester, John Wiley Sons. 

H Kubmyi. Variable selection m QSAR studies. I. An evolutionary algorithm. Quant Struct-Act Relat 13 285-294, 1994. 

Population-based search techniques, such as evolutionary algorithms, are natural choices for Pareto-based methods because they work with a set of interim, approximate solutions on the way to an overall optimum. 

Cartwright HM (2004) An Introduction to Evolutionary Computation and Evolutionary Algorithms 110 1-32... 

Harris KDM, Johnston RL, Habershon S (2004) Application of Evolutionary Computation in Structure Determination from Diffraction Data 110 55-94 Hartke B (2004) Application of Evolutionary Algorithms to Global Cluster Geometry Optimization 110 33-53... 

Woodley SM (2004) Prediction of Crystal Structures Using Evolutionary Algorithms and... 

AI methods may be used in various ways. The models may be used as a standalone application, e.g., in recent work on the design of microwave absorbers using particle swarm optimization (PSO).6 Alternatively, a computational tool, such as a finite element analysis or a quantum mechanical calculation, may be combined with an AI technique, such as an evolutionary algorithm. 

Parallel refinement of multiple potential solutions is the method adopted by evolutionary algorithms. In this chapter, we discover why, when tackling optimization problems, it can be more productive to spread our efforts across a group of solutions rather than to concentrate on one. 

Evolutionary algorithms apply these principles in a problem-solving context. A computer-based population of individuals, each of which, in a silicon world, is a potential solution to a problem, finds itself under "environmental... 

---