Simulating chemical reactions on quantum computers

该项目旨在实现一种新的能力，在常规计算化学无法实现的情况下，模拟实际相关的化学动力学和反应性。它希望通过生成一个广泛的量子算法工具箱来实现这一目标，这将使量子计算机能够使用现有的量子设备对广泛的化学过程进行模拟，否则将是难以处理的。随着量子技术的成熟，这些算法将使量子计算机能够在广泛的领域加速对新化学过程的计算筛选，从而更快地发现诸如改进的催化剂、电池、药物、燃料和太阳能电池等。

This project aims to enable a new capability for simulating practically relevant chemical dynamics and reactivity in regimes where conventional computational chemistry fails. It expects to do so by generating an extensive toolbox of quantum algorithms that would allow quantum computers to carry out otherwise intractable simulations of a wide range of chemical processes using existing quantum devices. As quantum technology matures, these algorithms should enable quantum computers to accelerate computational screening of new chemical processes in a wide range of fields, enabling faster discovery of, for example, improved catalysts, batteries, medicines, fuels, and solar cells.