Joint EPSRC/NSF Workshop on Software Development for Grand Challenges in the Chemical Sciences

计算与模拟已成为化学及相关学科的主要工具。然而，充分利用这一工具所需的基础设施仍然不发达。在利用最新的计算机体系结构和范例的算法，新软件和现有软件的互操作性，以及在定义模拟与实验和/或实际应用交互的范例方面，取得重大进展既是可能的，也是迫切需要的。这方面的一些主要开发活动发生在美国和英国，很明显，这些努力的一些组合和协调将加速进展，并有助于确保软件的互操作性。本次研讨会将汇集来自美国和英国的理论化学，网络基础设施，计算机科学和数学方面的一些领先专家，以探索增加合作和联合方法的潜在机会，利用计算和模拟来解决化学中的重大挑战问题。软件互操作性、电子结构算法和第一性原理动力学、长时间和罕见事件模拟技术，以及更有效地映射到现代计算机体系结构的破坏性算法的发展潜力等领域将被涵盖。

Computation and simulation has become a major tool in chemistry and related disciplines. Yet the infrastructure needed to fully exploit this tool remains underdeveloped. Major advances are both possible and sorely needed in algorithms that exploit the newest computer architectures and paradigms, interoperability of both new and existing software, and in defining the paradigm in which simulation interacts with experiment and/or practical applications. Some of the major development activities in this regard are occurring in the US and UK, and it is clear that some combination and coordination of these efforts would accelerate progress and help ensure software interoperability.This workshop will bring together some of the leading experts in theoretical chemistry, cyberinfrastructure, computer science and mathematics from the US and UK in order to explore potential opportunities for increased collaboration and joint approaches that leverage computation and simulation to solve grand challenge problems in chemistry. Areas such as software interoperability, algorithms for electronic structure and first principles dynamics, techniques for long time and rare event simulation, and the potential for development of disruptive algorithms which map more effectively onto modern computer architectures will be covered.