Chapter 4 - Quantum Mechanics and Its Energy Linkage with Atomistic Analysis

This chapter introduces basic concept, feature and postulates of Quantum mechanics (QM). Single-electron solution and molecule wave function of Schrönger equation are introduced. Pauli exclusion principle through Slater determinant and variational principle via the expectation energy value of multi-eletron system are discussed. Solution schemes for this multi-body system are reviewed which includes tight binding (TB), Hatree-Fock (HF) methods and density function theory (DFT). The energy linkage of QM and atomistic analysis is emphasized and the method to use first principle to determine potential functions for atomistic simulations is exemplified at the very beginning and discussed in the last section of this chapter.

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