Solving Chemical Problems with a Mixture of Quantum-Mechanical and Molecular Mechanics Calculations: Nobel Prize in Chemistry 2013

摘要

According to Richard Feynman, "Everything that living things do can be understood in terms of the jiggling and wiggling of atoms." Unfortunately, probing these jigglings and wigglings directly is not so easy, as the required time and spatial resolutions are hard to achieve in experiment. Alternatively, Paul Dirac's statement that "the underlying physical laws necessary for the mathematical treatment of the whole of chemistry are completely known", suggests that wc can use computers instead. However, Dirac also realized that "the exact application of these laws leads to equations much too complicated to be soluble" and that "it therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomistic systems without too much computation."