TIGHT-BINDING MOLECULAR-DYNAMICS WITH LINEAR SYSTEM-SIZE SCALING

A tight-binding molecular dynamics (TBMD) scheme with linear system-size scaling is implemented by incorporating the density-matrix electronic-structure method into tight-binding molecular dynamics. We demonstrate that this scheme, compared to the TBMD with standard diagonalization methods, can work more efficiently for systems larger than a few hundred atoms. We present our testing results on crystalline, amorphous and liquid carbon systems in order to establish the general applicability of the scheme to systems under various physical conditions.