SI2-SSI: Collaborative Research: Scalable, Extensible, and Open Framework for Ground and Excited State Properties of Complex Systems

计算机模拟在帮助我们理解，预测和设计技术材料系统的物理和化学性质方面发挥着核心作用，例如半导体器件，光伏系统，化学反应和催化行为。尽管在完全微观细节的真实模拟方面取得了重大进展，但目前仍存在一些问题：两个例子是具有基于新材料的多个功能部件的电子设备的建模，所述新材料例如将革新信息技术产业的新型低功率计算机开关，以及聚合物和无机纳米结构之间复杂界面的光伏活性，这将提高美国的能源自给能力。 该合作软件研究所的研究计划旨在创建一个开放和有效的科学软件包，可以有效地利用尖端的高性能计算机（HPC）来解决涉及材料物理和化学的挑战性问题。 通过提供这种软件，这一软件举措将产生多方面的广泛影响。 首先，材料科学家社区将能够研究材料物理和化学中的下一代问题，计算机科学的进步将使软件得以展示并供两个社区使用，这将有助于进一步促进这种合作努力。 其次，模拟和设计更复杂的材料系统和技术设备的能力可以帮助美国继续保持在科学，技术和教育方面的竞争优势。第三，通过培训青年科学家，通过研讨会和会议直接接触更广泛的科学界，以及从中学到研究生水平的教育计划，计算建模，材料科学和计算机科学方法的力量，重要性和能力，使科学将被传达给广大受众。 最后，通过改进现有的材料系统以及发现新的材料系统，由此产生的科学进步可以通过技术改进广泛影响社会：根据上面提供的两个例子，（a）新电子设备范例的成功设计通过允许引入更小，更有效，以及更有能力的电子电路和信息处理系统，以及（B）成功地创建便宜的，易于制造的，持久耐用的光伏材料和器件可以导致更清洁的能源生产形式，同时减少对化石燃料的依赖。技术目标是大大增强开放软件工具OPENATOM，以推进纳米科学的发现和技术OPENATOM将作为一个开放的，强大的和经过验证的软件包，能够有效地利用HPC架构来描述复杂材料系统的电子结构。 在描述电子基态方面，OPENATOM将通过诸如改进的构型采样方法、混合密度泛函和结合快速超软赝势技术等功能来增强。此外，该团队还将采用多体GW-BSE方法进行电子激发，从而可以精确计算电子能级，光吸收和发射以及发光。 最终，这样一个可扩展的软件框架将允许精确的电子结构计算，以有效地利用未来的HPC平台与10，000，000核心。

Computer simulation plays a central role in helping us understand, predict, and engineer the physical and chemical properties of technological materials systems such as semiconductor devices, photovoltaic systems, chemical reactions and catalytic behavior. Despite significant progress in performing realistic simulations in full microscopic detail, some problems are currently out of reach: two examples are the modeling of electronic devices with multiple functional parts based on new materials such as novel low power computer switches that would revolutionize the Information Technology industry, and the photovoltaic activity of complex interfaces between polymers and inorganic nanostructures that would enhance US energy self-reliance. The research program of this collaborative software institute aims to create an open and effective scientific software package that can make efficient use of cutting-edge high performance computers (HPC) to solve challenging problems involving the physics and chemistry of materials. By having such software available, this software initiative will have multiple broad impacts. First, the community of materials scientists will be able to study next-generation problems in materials physics and chemistry, and computer science advances that enable the software will be demonstrated and made accessible for both communities which will help cross-fertilize further such collaborative efforts. Second, the capability of simulating and engineering more complex materials systems and technological devices could play a role in helping the US continue is competitive edge in science, technology, and education. Third, through training of young scientists, direct outreach to the broader scientific community through workshops and conferences, and educational programs ranging from secondary to graduate levels, the power, importance, and capabilities of computational modeling, materials science, and computer science methodologies that enable the science will be communicated to a broad audience. Finally, by enabling the refinement of existing materials systems as well as discovery of new materials systems, the resulting scientific advances can help broadly impact society via technological improvements: in terms of the two examples provided above, (a) the successful design of new electronic device paradigms helps significantly advance the digital revolution by permitting the introduction of smaller, more efficient, and more capable electronic circuits and information processing systems, and (b) successful creation of inexpensive, easy-to-fabricate, and durable photovoltaic materials and devices can lead to cleaner forms of energy production while reducing reliance on fossil fuels.The technical goal is to greatly enhance the open software tool OPENATOM to advance discovery in nanoscience and technology. OPENATOM will be delivered as a open, robust and validated software package capable of utilizing HPC architectures efficiently to describe the electronic structure of complex materials systems from first principles. In terms of describing electronic ground-states, OPENATOM will be enhanced by features such as improved configurational sampling methods, hybrid density functionals, and incorporation of fast super-soft pseudopotential techniques. In addition, the team will incorporate the many-body GW-BSE approach for electronic excitations that permits accurate computation of electronic energy levels, optical absorption and emission, and luminescence. Ultimately, such an extensible software framework will permit accurate electronic structure computations to employ effectively future HPC platforms with 10,000,000 cores.