TBMD is a code for doing molecular dynamics simulations of metallic systems. It uses a quantum-mechanical description of the inter-atomic interactions. The Hamiltonian of the system is approximated using an empirical tight-binding model. The electronic-structure is calculated either by direct diagonalization or by using an O(N2) method called the Kernel Polynomial Method (KPM). The code has been written for both scalar and parallel computers. The parallel parts of the code have been written using a message-passing programming model relying on the MPI library to deal with communications.
These notes are organized as follows. In section 2 we explain how the install to code. A quick overview of the various input and output files used to run TBMD is given in section 3.1. Section 4 contains three examples meant as exercises for this workshop. Finally the appendix sections contain technical details on the methods used in TBMD.