CP2K-UK

CP2K是使用密度泛函理论和相关方法进行原子模拟的最先进软件包，具有广泛的功能和优异的性能，可用于解决材料科学，计算化学和生物化学领域的问题。然而，尽管有这些优点，对于新用户来说，代码呈现出一个令人生畏的学习曲线，其结果是许多组选择使用其他代码，或者根本无法处理高度复杂和要求很高的建模问题。我们建议为英国研究人员创建一个“CP2K-UK”网络，以提高他们在研究中有效使用和开发或扩展CP2K的能力。该网络将由EPCC， UCL和KCL之间的合作领导。研究者白求恩（EPCC）、斯莱特和沃特金斯（UCL）在CP2K开发方面有着良好的记录——迄今为止，他们是唯一的英国代码贡献者。他们将支持Kantorovich集团（KCL）的一个开发项目，培训PDRA基本的软件开发技能，以成功地向CP2K添加新功能。该开发项目将实施新的算法，以扩展CP2K的能力，以模拟更大、更复杂的系统，这些系统对今天的英国研究至关重要，例如：了解大型生物分子的功能，沸石和金属有机框架（MOFs）等多孔系统，燃料电池新材料的设计，包括扫描探针显微镜在内的纳米技术，以及从太阳辐射中制造燃料的下一代催化剂。

CP2K is a state-of-the-art software package for atomistic simulation using Density Functional Theory and related methods, with a wide range of capabilities and excellent performance that can be used to address problems in the fields of materials science, computational chemistry and biochemistry. However, despite these advantages, the code presents a formidable learning curve for new users, with the result that many groups choose to use other codes, or are simply unable to tackle highly complex and demanding modelling problems.We propose to create a network 'CP2K-UK' for UK researchers to build increased capability to both use effectively and develop or extend CP2K in their research. The network will be led by a collaboration between EPCC, UCL and KCL. The investigators Bethune (EPCC), Slater and Watkins (UCL) have strong track records in CP2K development - to date, the only UK contributors to the code. They will support a development project in the Kantorovich group (KCL), training a PDRA in the essential software development skills to successfully add new functionality to CP2K.The development project will implement new algorithms to extend the ability of CP2K to simulate larger and more complex systems which are of key importance to UK research today, for example: understanding the function of large biomolecules, porous systems such as zeolites and Metal-Organic Frameworks (MOFs), design of new materials for fuel cells, nanotechnology including scanning probe microscopies, and next-generation catalysts to create fuels from solar radiation.