Quantum embedding for condensed-phase reactivity

凝聚相反应的量子嵌入

• 批准号: EP/J012742/1
• 负责人: Fred Manby
• 金额: $ 0.52万
• 依托单位: University of Bristol
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2011
• 资助国家: 英国
• 起止时间: 2011 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ012742%2F1
• 关键词: Quantum; embedding; condensed; phase; reactivity

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.

计算建模在现代化学中发挥着越来越重要的作用。化学科学面临的巨大挑战包括廉价、清洁和可靠地合成任何分子;利用太阳能进行化学变化;以及了解生物复杂性的起源。对于建模者来说，核心挑战在于提升现有方法的地位，使它们能够科普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--这个网络的核心思想--将使我们能够将分子的高度精确的量子力学描述集中在关键的地方：酶的活性位点;光子被吸收的地方;或者表面上的反应位点。将所需的技术结合在一起需要合作：四个领先的研究小组在目前的提案中提出了联网活动，三个在美国，一个在英国。

项目成果

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

相关波函数的密度泛函理论嵌入：开壳系统和过渡金属配合物的改进方法

• DOI: 10.48550/arxiv.1211.6052
• 发表时间: 2012
• 作者: Goodpaster J

Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.

相关波函数的密度泛函理论嵌入：开壳系统和过渡金属配合物的改进方法。

• DOI: 10.1063/1.4770226
• 发表时间: 2012
• 期刊: The Journal of chemical physics
• 作者: Goodpaster JD