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Searches for new physics in high-energy physics (HEP) experiments commonlyrely on interactions with materials. A burgeoning direction is the accuratecalculation and design of materials for HEP applications. In this Snowmasscontribution, I briefly motivate the science need for quantum mechanicalcalculations of materials for HEP and outline the range of questions that suchcalculations can address. With this information, I assess the computationalneeds for ab initio calculations in HEP, the specific computational resourcesand workflows used by state-of-the-art methods, and finally identify promisingfuture directions such as the use of machine learning and strongly-correlatedquantum mechanical calculations moving towards materials calculations onquantum computers.

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