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Scalable Quantum Chemistry with Flexible Embedding Stage 2

具有灵活嵌入阶段 2 的可扩展量子化学

基本信息

批准号：
EP/K038419/1
负责人：
Paul Sherwood
金额：
$ 60.47万
依托单位：
Science and Technology Facilities Council
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2014
资助国家：
英国
起止时间：
2014 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FK038419%2F1
关键词：
Scalable Quantum Chemistry Flexible Embedding

项目摘要

In stage two of the "Scalable Quantum Chemistry with Flexible Embedding" project we propose to refine the software we have developed in stage one for molecular modelling of reactivity in complex systems, in particular surface chemistry and heterogeneous catalysis in the presence of a solvent such as water. This software combines quantum chemistry (also known as first principles) techniques, which can treat the chemically reacting centres, embedded in an empirical (molecular mechanics) model for the rest of the system, i.e. the slab of material which models the surface and the solvent layers on top of it.In stage one we are extending our embedding model to include new treatments for spin-polarised systems such as magnetically ordered materials, an implementation of a low-cost quantum method to describe anisotropic and spin-polarised environments and periodic boundary conditions in order to perform calculations on solvated surfaces. Examples of the science this software targets includes metal oxide catalysis that work in the presence or water; the binding of pollutant species (heavy metals or toxic organics) to natural minerals in the environment, or specially designed inorganic materials that could potentially remove them from the environment; catalysis by more complex minerals, not well treated by existing treatments but of great industrial importance; and the design of sensors and photoelectric materials by organic layers on inorganic surfaces.The aim of stage two is to make it is as straightforward as possible for new users to set up and run flexible embedding calculations based on the methods developed in stage one, and for advanced users to adapt the code to their own needs. We will achieve this by replacing the user interface the stage one code, which is able to achieve the scientific goals of stage one but is many-layered and relies on a legacy software package, with a new direct user interface written in the popular scripting language Python. The new interface will radically simplify use and development of the code without compromising on the primary goal of stage one, namely achieving high performance for the new embedding models on large-scale parallel machines.We will incorporate all the key functionality from our legacy codebase into the new version of the code, including utilities to set up embedded cluster calculations, an advanced geometry optimisation library, and the ability to interface to multiple quantum mechanical and molecular mechanical software packages, in particular the FHI-AIMS package which will be coupled to the code in collaboration with the FHI-AIMS developers. We also aim to make the new code as user-friendly as possible through the development of comprehensive documentation, tutorials and case studies from the demonstration applications program began in stage one.By the end of stage two we will have a new version of the code that is ready for release to the community, with all the key functionality of the legacy version implemented, and we will be in a position to transition users to the new code and use it as our platform for all future QM/MM and multiscale developments.

在“灵活嵌入的可伸缩量子化学”项目的第二阶段，我们建议完善我们在第一阶段开发的软件，用于复杂体系中的反应性的分子模拟，特别是在水等溶剂存在的情况下的表面化学和多相催化。该软件结合了量子化学(也称为第一原理)技术，该技术可以处理化学反应中心，嵌入到系统其余部分的经验(分子力学)模型中，即模拟表面和其上的溶剂层的材料平板。在第一阶段，我们正在扩展嵌入模型，以包括对自旋极化系统的新处理，如磁性有序材料，实现了一种低成本的量子方法来描述各向异性和自旋极化环境和周期边界条件，以便对溶剂化表面进行计算。该软件针对的科学的例子包括：在存在或水中工作的金属氧化物催化；污染物物种(重金属或有毒有机物)与环境中的自然矿物的结合，或可能潜在地从环境中去除它们的特殊设计的无机材料；更复杂的矿物的催化，现有的处理方法没有很好地处理，但具有重要的工业意义；以及通过无机表面的有机层设计传感器和光电材料。第二阶段的目标是使新用户尽可能直接地根据第一阶段开发的方法建立和运行灵活的嵌入计算，并让高级用户根据自己的需要修改代码。我们将通过替换用户界面第一阶段代码来实现这一点，第一阶段代码能够实现第一阶段的科学目标，但它是多层的，依赖于传统的软件包，用流行的脚本语言Python编写的新的直接用户界面。新的界面将从根本上简化代码的使用和开发，而不会影响第一阶段的主要目标，即在大型并行机器上实现新的嵌入模型的高性能。我们将把我们传统代码库的所有关键功能整合到新版本的代码中，包括设置嵌入式集群计算的实用程序，高级几何优化库，以及与多个量子力学和分子力学软件包的接口能力，特别是FHI-AIMS包，它将与FHI-AIMS开发人员合作耦合到代码中。我们的目标还是通过从第一阶段开始的演示应用程序计划开发全面的文档、教程和案例研究，使新代码尽可能地便于用户使用。到第二阶段结束时，我们将准备好向社区发布代码的新版本，并实现传统版本的所有关键功能，我们将能够将用户过渡到新代码，并将其用作未来所有QM/MM和多规模开发的平台。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au-Ag Bimetallic Nanoclusters

DOI：
10.1021/acs.jpcc.5b03577
发表时间：
2015-10-15
期刊：
JOURNAL OF PHYSICAL CHEMISTRY C
影响因子：
3.7
作者：
Gould, Anna L.;Logsdail, Andrew J.;Catlow, C. Richard A.
通讯作者：
Catlow, C. Richard A.

Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite.

DOI：
10.1021/jacs.2c09823
发表时间：
2023-01-11
期刊：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
影响因子：
15
作者：
Nasir, Jamal Abdul;Guan, Jingcheng;Keal, Thomas W.;Desmoutier, Alec W.;Lu, You;Beale, Andrew M.;Catlow, C. Richard A.;Sokol, Alexey A.
通讯作者：
Sokol, Alexey A.

From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks

从稳定的 ZnO 和 GaN 团簇到新型双气泡和框架