Tight binding molecular dynamics in C

[email protected]

This code calculates the molecular dynamics of the carbon system using a tight binding approximation (TBMD: Tight binding molecular dynamics) [1]. The directory `tbmd-diagonal’ contains standard TBMD code, while the 'tbmd-localize’ contains the code that utilizes the O(N) localized orbital method for the TBMD [2].

Please refer to Sec. 7.1 of C言語によるコンピュータシミュレーション since the TBMD code and its output files have a similar structure to the MDC: Classical Molecular Dynamics Simulation Package in C described in the text.

---

References

1. C. H. Xu, C. Z. Wang, C. T. Chan, and K. M. Ho, ``A transferable tight-binding potential for carbon'', J. Phys. Condens. Matter, Vol. 4, 6047 (1992). https://iopscience.iop.org/article/10.1088/0953-8984/4/28/006
2. S. Goedecker and M. Teter, ``Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals'', Phys. Rev. B 51, 9455 (1995). https://doi.org/10.1103/PhysRevB.51.9455

---