Density functional theory as a tool in structure evaluation

作者：Aberle Nicholas^*

来源：Australian Journal of Chemistry, 2007, 60(6): 444-444.

DOI：10.1071/CH07096

Advances in computer technology have resulted in the widespread availability of programs capable of providing assistance in the evaluation of chemical structures. As a technique that is relatively inexpensive in terms of processing requirements, Density functional theory ( DFT) has been found to balance well the simultaneous requirements of high accuracy and low cost.[(1)] Practically, DFT calculations can be performed with a range of software, the leading example of which is Gaussian.[(2)] As an indication of its importance and utility, DFT and its development led to Walter Kohn's and John Pople's joint receipt of the 1998 Nobel Prize in Chemistry. To maximize discussion of DFT applications that are relevant to chemists, the reader is referred elsewhere for details of the quantum mechanical aspects, such as the Hohenberg - Kohn theorem and the Kohn - Sham equations.[(3)]

• 出版日期2007
• 单位河北医科大学