Tight Binding Molecular Dynamics Code

This is a code to perform tight binding molecular dynamics of carbon structures.

Figure: Carbon structures equilibrium configurations computed using tbmd.

Compilation

Commands

cd tbmd
make

The binary tbmd will be created in the bin folder.

Dependencies

• libgsl >= 1.6
• libblas (gcc)
• liblapack (gcc) OR
• mkl (intel)

Note: Parallelization during the Hamiltonian diagonalisation can be achieved by ensuring LAPACK/MKL is compiled with parallel support. The Makefile is prepared to use gcc compiler, LAPACK and BLAS libraries. If you want to use icc and MKL you must modify it manually yourself.

Running

The code can be ran using the following command:

./tbmd -c config -i structure.xyz -o output.dat

• config: Configuration file.
• structure.xyz: The carbon structures to be simulated.
• output.dat: Output information of the simulation every time step.

• More info about the options of the configuration file and on how to build .xyz files can be found in doc/Manual.pdf.
• Examples of a configuration file and .xyz files can be found in examples.

Extras

In the extra folder a small program to generate nanotubes and graphene sheets is provided. Different chiralities can be specified. To compile and run:

g++ nanogen.cpp -o nanogen
./nanogen

The information to build the nanotube/graphene is provided interactively. A file named map.xyz is generated in the same directory with the structure.

Documentation

A report of several calculations done with the program can be found in the doc folder as well as a more detailed manual.

Note: The manual is a bit outdated with regard of the compiling instructions but it is still useful for check configuration options and input format.

Contact

For any comment, doubt or issue write to eduradical951@gmail.com.