ENGINEERING ELECTRONIC STRUCTURE

The objective of this chapter is to provide an insight into the results of quantum-mechanical band structure calculations without relying on quantum mechanics itself in detail. The following assumes that the 

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A. Vannikov and A. Karasev, Proceedings of the S ociety of Photo-Optical Instrumentation Engineers (Smart Structures andMaterials 1996—S mart Electronics and MEMS, Proceedings Conference, San Diego, Calif., Feb. 28—29, 1996, 2722, 252—255 (1996). 

The science and technology of conducting polymers are inherently interdisciplinary they fall at the intersection of three established disciplines chemistry, physics and engineering hence the name for this volume. These macromolccular materials are synthesized by the methods of organic chemistry. Their electronic structure and electronic properties fall within the domain of condensed matter physics. Efficient processing of conjugated polymer materials into useful forms and the fabrication of electronic and opto-electronic devices require input from engineering i. e. materials science (more specifically, polymer science) and device physics. 

Ames Laboratory (Iowa State University, USA) investigating new solid state phases based on reduced rare earth halides. Since 1993, she has held a position at the University Jaume 1 of Castello (Spain) and became Associate Professor of Physical Chemistry in 1995. During the second semester of 2005, she held a visiting professor position at the Laboratory of Chemistry, Molecular Engineering and Materials of the CNRS-Universtity of Angers (France). Her research has been focussed on the chemistry of transition metal clusters with special interest in multifunctional molecular materials and the relationship between the molecular and electronic structures of these systems with their properties. She is currently coauthor of around 80 research papers on this and related topics. 

The study of atoms and molecules in external fields is a fascinating area of research that has attracted much attention from different areas of science and engineering. Following the influential work of Loudon in 1959, in which he performed the quantum mechanical analysis of the behavior of a one-dimensional hydrogen atom in various Coulomb potentials [1], many studies have been carried out to understand the physics of excitons (hydrogen-like electron-hole pair) and some related systems [2-5]. The discovery of neutron stars and white dwarf stars further motivated rapid development of this field since it stimulated the interest of studying the variation of electronic structure and behavior of atomic and... 

Almlof, J., and Luthi, P., Theoretical methods and results for electronic structure calculations on very large systems, in Supercomputer Research in Chemistry and Chemical Engineering, (Jensen, K. F., and Truhlar, D. G., eds.), ACS Symposium Series No. 353, 1987. 

Molecular modeling has evolved as a synthesis of techniques from a number of disciplines—organic chemistry, medicinal chemistry, physical chemistry, chemical physics, computer science, mathematics, and statistics. With the development of quantum mechanics (1,2) in the early 1900s, the laws of physics necessary to relate molecular electronic structure to observable properties were defined. In a confluence of related developments, engineering and the national defense both played roles in the development of computing machinery itself in the United States (3). This evolution had a direct impact on computing in chemistry, as the newly developed devices could be applied to problems in chemistry, permitting solutions to problems previously considered intractable. 

Moser, C. C. and Dutton, P. L. (1992) Engineering protein structure for electron transfer function in photosynthetic reaction centers. Biochim. Biophys. Acta, 1101, 171-176. 

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