Parallelization of the Tensor Hypercontraction Approach to Study Photoisomerization of Photoactive Yellow Proteins

Sara Kokkila Schumacher, Ohio Supercomputer Center

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The photoisomerization of photoactive yellow protein (PYP) has become one of the primary models for studying photoreceptor proteins. Quantum mechanical properties, such as the absorption of visible light, can be obtained from computationally demanding electronic structure methods. We recently developed the tensor hypercontraction (THC) approach to lower the computational scaling of electronic structure methods. I have utilized heterogeneous programming techniques and applied the THC approach to develop an efficient and accurate method for excited state calculations. I plan to implement a massively parallel and fault tolerant version of this code. Using the computational resources of Blue Waters in conjunction with this program, it will be possible to study the excited states of both PYP and the PYP photocycle intermediates with unprecedented accuracy.