Quantum embedding for condensed-phase reactivity

计算模型在现代化学中扮演着越来越重要的角色。化学科学面临的重大挑战包括：廉价、清洁和可靠地合成任何分子；利用太阳能量进行化学变化；以及了解生物复杂性的起源。对于模型师来说，中心挑战在于提升现有方法的地位，以便它们能够处理非常大和复杂的分子，以及只在相对较长的时间尺度上发生的过程。量子嵌入--这一拟议网络的核心思想--将使我们能够将分子的高精度量子力学描述集中在关键的位置：酶的活性位置；光子被吸收的位置；或表面的反应位置。将所需的技术整合在一起需要合作：在当前的提案中，四个领先的研究小组提议开展网络活动，其中三个在美国，一个在英国。

Computational modelling has a major and increasing role in modern chemistry. Grand challenges for the chemical sciences include cheap, clean and reliable synthesis of any molecule; harnessing the sun's energy for chemical change; and understanding the origins of biological complexity. For modellers the central challenge lies in elevating the status of existing methods so that they can cope with very large and complex molecules, and with processess that only take place over relatively long timescales. Quantum embedding - the central idea in this proposed network - will allow us to focus highly accurate quantum mechanical descriptions of molecules at exactly the place where it matters: in the active sites of enzymes; at the point where photons are absorbed; or at the reactive sites on surfaces. Bringing the required technologies together demands collaboration: and four leading research groups propose networking activities in the current proposal, three in the US and one in the UK.