SI2-SSE: Developing and Deploying Path-Integral Quantum Simulation Tools for a Broad Research Community

该奖项支持研究和教育活动，这些活动将使学生和非专家能够获得原子和分子系统以及量子力学水平上的材料的路径积分蒙特卡罗代码。这将激励新的研究人员贡献新的想法，并帮助建立更大的用户基础。国际和平研究所将奉行一项基于三项原则的战略：(I)遵循软件工程实践的开放源码软件的持续开发必须强调对科学产生及时影响的功能，鼓励直觉理解，并帮助非专家用户。(Ii)以教程、文件和讲习班的形式进行的教育和宣传必须大大降低非专业人员使用路径积分蒙特卡洛的障碍。(Iii)由一个合作者网络开发和执行一系列高影响力的项目--在热、稠密物质、冷原子、纳米电子学和量子化学方面--将展示开放源码路径积分蒙特卡罗代码的研究能力。正在开发的代码已经体现了许多软件设计原则，包括面向对象的设计、XML输入、HDF5输出、GNU GPL开放源码分发和Subversion中的代码管理。在该项目下，PI将：(1)完整的文件，包括讲解科学概念的教程；(2)开发一套基准和单元测试，以记录标准应用程序并验证代码的正确执行；(3)协调合作者网络中的一组影响大的项目；(4)制定正式发布的时间表和里程碑，包括用于Unix、Macintosh和Windows的可执行文件，包括pyQt4图形用户界面；以及(5)将这些改进整合到现有的NanHUB端口和其他软件基础设施中。新的计算机代码将在通用公共许可证下分发，分析工具将使用开源的蟒库。该奖项支持研究和教育活动，以开发精心设计的计算机代码，用于高精度模拟材料中的电子和由少量原子组成的微小结构，以及量子力学水平上的原子系统。开发的计算机代码将通过现有的软件中心提供给更广泛的研究社区，例如以文件齐全的形式提供给NanHUB。这将使学生和非专家能够访问和使用代码来使用路径积分技术进行模拟，并产生新的想法来改进计算方法。到目前为止，路径积分方法已经被应用于各种量子力学重要的问题，包括纳米级的电子系统和设备，被激光捕获的冷原子，以及一些原子和小分子。该技术精度高，与现有方法相比具有优势，但到目前为止还没有得到充分的发展。它对教授量子力学原理也有很大的教学价值。学生和初级科学家将接受培训，如何将先进的计算方法应用于纳米技术的问题。

This award supports research and education activities that will make path integral Monte Carlo codes for simulation of atomic and molecular systems, and materials at the quantum mechanical level accessible to students and non-experts. This will stimulate new researchers to contribute fresh ideas and help build a larger base of users. The PI will pursue a strategy based on three principles: (i) On-going development of open-source software following software engineering practices must emphasize features that have a timely impact on science, encourage intuitive understanding, and assist non-expert users. (ii) Education and outreach in the form of tutorials, documentation, and workshops must dramatically lower the barrier for the use of path integral Monte Carlo by non-specialists. (iii) Development and execution of a set of high-impact projects -- in warm, dense matter, cold atoms, nano-electronics, and quantum chemistry -- by a network of collaborators which will demonstrate the research capabilities of the open-source path integral Monte Carlo code.The code under development already embodies many software design principles, including object oriented design, XML input, HDF5 output, GNU GPL open-source distribution, and code management in subversion. Under this project the PI will: (i) complete documentation, including tutorials with explanations of the scientific concepts; (ii) develop a set of benchmarks and unit tests, to document standard applications and verify proper execution of the code; (iii) coordinate a set of high-impact projects across a network of collaborators, (iv) develop a timeline and milestones for formal releases, with executables for UNIX, Macintosh, and Windows, including the pyQt4 graphical user interface; and (v) integrate these improvements into existing nanoHUB port and other software infrastructures. New computer code will be distributed under the General Public License, and analysis tools will use open-source python libraries.This award supports research and education activities to develop well engineered computer codes for the high accuracy simulation of electrons in materials and tiny structures made of a small number of atoms, and systems of atoms at the level of quantum mechanics. Developed computer codes will be made available to the broader research community through existing software centers, such as nanoHUB in a well documented form. This will enable students and non-experts to access and use the codes to perform simulations using path-integral techniques and to generate fresh ideas to advance the computational method. Path-integral methods have been applied so far to various problems where quantum mechanics is important, including electronic systems and devices on the nanoscale, cold atoms trapped by lasers, and some atoms and small molecules. The technique has high accuracy and has advantages over existing methods, but it has so far not been adequately developed. It also has great pedagogical value for teaching the principles of quantum mechanics.Students and junior scientists will be trained in the application of advanced computational methods to problems in nanotechnology.