Masters Theses

Orcid ID


Date of Award


Degree Type


Degree Name

Master of Science



Major Professor

Adolfo G. Eguiluz

Committee Members

H. Hanno Weitering, Anthony Mezzacappa, Stanimire Tomov


This thesis details the process of porting the Eguiluz group dynamical density response computational platform to the hybrid CPU+GPU environment at the Summit supercomputer at Oak Ridge National Laboratory (ORNL) Leadership Computing Center. The baseline CPU-only version is a Gordon Bell-winning platform within the formally-exact time-dependent density functional theory (TD-DFT) framework using the linearly augmented plane wave (LAPW) basis set. The code is accelerated using a combination of the OpenACC programming model and GPU libraries -- namely, the Matrix Algebra for GPU and Multicore Architectures (MAGMA) library -- as well as exploiting the sparsity pattern of the matrices involved in the matrix-matrix multiplication. Benchmarks show a 12.3x speedup compared to the CPU-only version. This performance boost should accelerate discovery in material and condensed matter physics through computational means. After the hybrid CPU+GPU code has been sufficiently optimized, it is used to study the dynamical density response function of vanadium sesquioxide, and the results are compared with spectroscopic data from non-resonant inelastic X-ray scattering {NIXS} experiments.


This is the final version of the thesis, dated August 17, 2021.

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