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Scientific computing for atomistic tight binding and NEGF

Scientific computing for atomistic tight binding and NEGF. Objective: Implement atomistic strain calculation for nanowires and quantum dots in OMEN Increase speed of matrix construction for recomputed Hamiltonian in NEMO 3D Track memory usage in OMEN

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Scientific computing for atomistic tight binding and NEGF

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  1. Scientific computing for atomistic tight binding and NEGF • Objective: • Implement atomistic strain calculation for nanowires and quantum dots in OMEN • Increase speed of matrix construction for recomputed Hamiltonian in NEMO 3D • Track memory usage in OMEN • Develop scripting interfaces for OMEN • Approach: • Serial (1D decomposition) and parallel (3D decomposition) Valence Force Field calculation using C++ in OMEN • Explicitly unroll loops over orbitals in NEMO 3D matrix element calculation • Implement memory allocation in OMEN using the NEMO Math Library • Develop a new language, OWL, for OMEN scripting, as well as Python, Tcl, and Ruby bindings for OMEN • Impact and Results: • Correctly handling atomic displacements allows for truly realistic simulations of both nanowires and quantum dots • Explicit Hamiltonian construction increased the speed of NEMO 3D recompute calculations by a factor of 5 • Identifying memory usage bottlenecks in OMEN leads to streamlined and optimized performance • Top level scripts in OWL, Python, Ruby, and Tcl allow specific modules of OMEN to run and interact with other programs • The changes to the OMEN code base for the scripting interfaces allow for the development of a material database, which can be called from OMEN or any other code which needs material properties.

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