In this article, we use a simple lattice model to illustrate the concepts of entropy, free energy, and thermodynamic equilibrium from a microscopic perspective. These physical concepts are based on elementary knowledge of discrete probability distribution and weighted average. Calculations about this model involve basic algebra and counting, which…

We present an algorithm for solving the time-dependent Schrödinger equation that is based on the finite-difference expression of the kinetic energy operator. Students who have some knowledge of linear algebra can understand the theory used to derive the algorithm. This is because the finite-difference kinetic energy matrix and the Hückel matrix…

An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable computation and visualization of the electronic energies and properties of molecules. Here we describe how the QCP…