Computational needs of quantum mechanical calculations of materials for high-energy physics

Searches for new physics in high-energy physics (HEP) experiments commonly rely on interactions with materials. A burgeoning direction is the accurate calculation and design of materials for HEP applications. In this Snowmass contribution, I briefly motivate the science need for quantum mechanical calculations of materials for HEP and outline the range of questions that such calculations can address. With this information, I assess the computational needs for ab initio calculations in HEP, the specific computational resources and workflows used by state-of-the-art methods, and finally identify promising future directions such as the use of machine learning and strongly-correlated quantum mechanical calculations moving towards materials calculations on quantum computers.

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