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Introduction
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Tight Binding Molecular Dynamics
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Tight Binding Molecular Dynamics
Contents
Introduction
General description
Practical implementation
Project overview
Test systems
Hardware and software
Parallelise serial segments of the TBE code
Parallel structure constants matrix with MPI
Density matrix from eigenvectors and occupancies
Direct space Hamiltonian
Parallelisation
Diagonalisation with ScaLAPACK and ELPA
Modifications to the density matrix procedure
Porting to GPU(s)
Direct density matrix solution
Structure constants on GPUs and MPI
Conclusion and future work
Bibliography
DP 2013-08-01