Carbon-rich Compounds Computational Considerations

Carbon-Rich Compounds. Edited by Michael M. Haley and Rik R. Tykwinski Copyright 2006 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 3-527-31224-2 

At the same time a severe problem arises in relation to infinite systems such as graphite and diamond. These can also be modeled but with methods that are typically different from those for isolated molecular structures. At this point in time, 

Issues of molecular dynamics approaches will not be covered in the present chapter. Defects often lead to properties that are considerably different from homogeneous structures. While this is an important aspect for doping regular structures with defects to tune the properties of the respective materials (e.g., defect diamond as a semiconductor), we will not treat these types of structures in the present chapter. 

Applying computational techniques to chemical problems first requires a careful choice of the theoretical method. Basic knowledge of the capabilities and, more importantly, the drawbacks of the various methods is an absolute necessity. No practising chemist, however, can be expected to be well-versed in the language and fine details of the computational theory we take the approach of briefly reminding the reader of the underlying concepts of a particular method and the often less well documented limitations. Our survey is neither comprehensive nor complete we discuss the most common methods only. A second important aspect is which properties of carbon-rich molecules and materials can be computed accurately. As it is clear that molecular properties do not necessarily translate directly into macroscopic properties, we will only discuss molecular properties for which theoretical methods are well established. 

The following sections summarize the most common theoretical methods with respect to the above criteria. As sometimes computational costs prevent high-level computations on large size systems such as carbon-rich compounds, we recommend either to carefully validate the applicability of low -level computation or to reduce the chemical problem to simple systems in order to obtain meaningful results. 

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S01 8 Carbon-rich Compounds Computational Considerations... 

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