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.
@article{arxiv.2205.10699,
title = {Computational needs of quantum mechanical calculations of materials for high-energy physics},
author = {Sinéad M. Griffin},
journal= {arXiv preprint arXiv:2205.10699},
year = {2022}
}