Excitations in Complex Environments: Multiphysics embedding for large scale electronic structure

今天，第一原理的量子力学模拟与实验一起使用，以指导新材料或生物分子的设计，因为它们提供了对电子的非常准确的描述，这些电子决定了材料的所有可观察特性。随着第一原理量子方法的出现，计算工作量随着原子数量线性增加，我们有能力模拟研究前沿的复杂材料，如纳米结构（例如燃料电池催化剂或电子设备）和整个生物分子（如药物设计或活细胞成分研究所需）。英国开发的ONETEP计划是领先的线性标度第一原理量子代码，因为它的新一代理论保留了传统线性标度第一原理量子方法的全部精度。ONETEP拥有广泛且不断增长的国际用户群，不仅在学术界，而且在工业界（通过BIOVIA分发的商业版代码）。该代码从一开始就使用现代软件工程原理开发，目的是实现现代超级计算平台的可移植性和高可扩展性以及用户友好的交互式输入和输出。本项目旨在在ONETEP中开发全新水平的模拟能力。它将把代码的适用范围从基态扩展到激发态;它将为电子提供更精确的近似（混合和距离分离的交换相关泛函）;最后，它将通过允许无缝地联合收割机结合与复杂材料系统的不同部分相匹配的不同水平的理论来免除对整个系统的单一理论描述。随着这些发展，许多具有重大挑战性的问题将变得可以进行精确模拟：例如叶绿素等生物分子中的光能收集，用于灵活和廉价的有机光致发光的新材料，新型激光器/脉泽。在所有这些问题中，由于光活性位点及其环境明显不同，因此复杂程度不同，因此多层次的描述将是必不可少的。该项目是CCP 9材料模拟社区的旗舰项目，并得到了CCP 9联盟的几个成员的大力支持，成为我们开发的早期采用者。ONETEP代码将免费提供给所有英国学者（通过免费成为CCP 9的成员，该成员对整个英国学术界开放），因此预计所有材料，化学和生物分子模拟社区都可以访问。我们将通过专门的大师班（对学术和工业用户开放）和欧洲CECAM/Psi-k研讨会进一步促进代码的传播。新的发展也将通过在BIOVIA材料工作室图形用户界面中的曝光传播给工业界，通过该界面，ONETEP代码将销售给工业客户。

Quantum mechanical simulations from first principles are today used hand in hand with experiments to guide the design of new materials or biomolecules as they provide a very accurate description of the electrons that determine all the observable properties of the materials. With the advent of first principles quantum methods where the computational effort increases linearly with the number of atoms we have the capability to simulate complex materials at the forefront of research such as nanostructures (e.g. in fuel cell catalysts or electronic devices) and entire biomolecules (as needed in drug design or studies of components of the living cell). The UK-developed ONETEP program is the leading linear-scaling first principles quantum code, due to its new generation of theory that retains the full level of accuracy of conventional cubic-scaling first principles quantum methods. ONETEP has a wide and growing international user base not just within academia, but within industry (via the commercial version of the code distributed by BIOVIA). The code was developed from the beginning using modern software engineering principles with the aim of portability and high scalability to modern supercomputing platforms and user-friendly interactive input and output.The present project aims to develop in ONETEP the capabilities for a whole new level of simulation. It will expand the regime of applicability of the code from the ground state to excited states; it will provide much more accurate approximations for the electrons (hybrid and range-separated exchange correlation functionals) and finally it will dispense with the monolithic single-theory description of the entire system by allowing to seamlessly combine different levels of theory that match the different parts of complex materials systems. A multitude of grand-challenge problems will become accessible to accurate simulation with these developments: examples include light energy harvesting in biomolecules such as chlorophyl, new materials for flexible and cheap organic photovoltaics, new types of lasers/masers. In all these problems there are different levels of complexity as the photoactive site and its environment are clearly distinct, thus the multilevel description will be indispensable.This project is the flagship project of the CCP9 materials simulation community and has received overwhelming support with several members of the CCP9 consortium offering to be early adopters of our developments. The ONETEP code will become freely available to all UK academics (via free membership of CCP9, which is open to the whole UK academic community) and as a result it is expected to be accessible to all the materials, chemistry and biomolecular simulation communities. We will further promote the dissemination of the code via a dedicated masterclass (open to both academic and industrial users), and a European CECAM/Psi-k workshop. The new developments will also be disseminated to industry through their exposure within the BIOVIA Materials Studio graphical user interface via which the ONETEP code is marketed to industrial customers.