The International Conference for High Performance Computing, Networking, Storage, and Analysis
The International Conference for High Performance Computing, Networking, Storage, and Analysis
Workshop: WHPC@SC23: 16th International Women in HPC Workshop
Authors: K. Grace Johnson (Hewlett Packard Labs)
Abstract: Simulating chemistry with quantum mechanical accuracy is a challenging task, while at the same time crucial to describing certain molecular interactions. On a classical machine, the scaling of quantum chemistry methods ranges from cubic for popular but less accurate methods to exponential for the highest quality methods. Quantum computers may be able to reduce the exponential scaling for high-accuracy methods, but while current quantum devices remain noisy, it is important to fully leverage modern high performance computing hardware. Doing so will enable pushing past present limits to study or even design new chemistry. In this work, we present efforts to scale quantum chemistry simulations to heterogeneous HPC systems, simulate quantum circuits efficiently on classical hardware, and provide an outlook on hybrid quantum/classical approaches.
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