CP2K-UK

CP 2K是一个最先进的软件包，用于使用密度泛函理论和相关方法进行原子模拟，具有广泛的功能和卓越的性能，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，代码提出了一个强大的学习曲线为新用户，结果，许多团体选择使用其他代码，或根本无法解决高度复杂和要求建模problems.We建议创建一个网络“CP 2K-英国”为英国研究人员建立增加的能力，有效地使用和开发或扩展CP 2K在他们的研究。该网络将由EPCC，UCL和KCL之间的合作领导。研究人员白求恩（EPCC）、斯莱特和沃特金斯（UCL）在CP 2K开发方面有着良好的记录-迄今为止，他们是该代码的唯一英国贡献者。他们将支持Kantorovich集团（KCL）的一个开发项目，培训PDRA的基本软件开发技能，以成功地为CP 2K添加新功能。该开发项目将实施新算法，以扩展CP 2K模拟更大和更复杂系统的能力，这些系统对当今英国的研究至关重要，例如：了解大型生物分子的功能，多孔系统，如沸石和金属有机框架（MOFs），设计燃料电池的新材料，纳米技术，包括扫描探针显微镜，以及下一代催化剂，从太阳辐射中产生燃料。

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.