Compact wave function methods for chemical systems

化学系统的紧凑波函数方法

• 批准号: 1464862
• 负责人: Alan Aspuru-Guzik
• 金额: $ 47.23万
• 依托单位: Harvard University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-07-15 至 2019-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1464862&HistoricalAwards=false
• 关键词: Compact; wave; function; methods; chemical

With this award, the Chemical Theory, Models and Computational Methods program in the Chemistry Division is supporting Dr. Alan Aspuru-Guzik of Harvard University to develop an efficient and accurate method to study the electronic structure of molecules and solids that are difficult to study by existing approaches. The Computational and Data-Enabled Science and Engineering programs in Chemistry and Physics, as well the CISE/ACI CIF21 Venture Fund for Software Reuse will contribute to the award. The exact quantum mechanical description of the electronic structure of atoms, molecules and solids is computationally intractable. Accurate computational descriptions that can be carried out with current computers for systems of practically relevant sizes remains a challenge. If available, accurate descriptions promise a transformative acceleration in the cycle of materials design. The proposed work advances a new idea for the compact representation of the wave functions of atoms, molecules and materials by borrowing ideas of the field of signal processing. The Aspuru-Guzik group is working to optimize the computer code, and then to release it both as open source and incorporated in popular quantum chemistry computer packages. The ideas and software developed in this project will be incorporated into a massive open online course (MOOC), entitled " The Quantum World", that Aspuru-Guzik is developing under the HarvardX platform. A technique borrowed from the field of signal processing, matching pursuit, is combined with a non-orthogonal orbital expansion. Preliminary results show that the method is competitive with the state-of-the-art methods but still requires considerable software development and theoretical extension. The main objective of the current project is to advance the proposed method, namely the non-orthogonal multicomponent adaptive greedy iterative compression (NOMAGIC). NOMAGIC already has shown excellent wave function compression of the order of tens of determinants for obtaining chemically accurate solutions. Aspuru-Guzik and coworkers are developing the NOMAGIC method as a black box method to be incorporated with several electronic structure packages. The researchers are developing methods for excited state simulation as well as to extend the ansatz considered by the approach to tensor networks.

有了这个奖项，化学部的化学理论，模型和计算方法计划正在支持哈佛大学的Alan Aspuru-Guzik博士开发一种有效而准确的方法来研究分子和固体的电子结构，这些方法很难通过现有方法进行研究。 化学和物理学中的计算和数据支持科学与工程项目，以及CISE/ACI CIF 21软件重用风险基金将为该奖项做出贡献。原子、分子和固体的电子结构的精确量子力学描述在计算上是难以处理的。准确的计算描述，可以进行与目前的计算机系统的实际相关的大小仍然是一个挑战。如果可用，准确的描述有望在材料设计周期中实现变革性的加速。该工作借鉴信号处理领域的思想，为原子、分子和物质的波函数的紧凑表示提出了一种新的思路。 Aspuru-Guzik小组正在努力优化计算机代码，然后将其作为开源发布，并将其纳入流行的量子化学计算机包中。 在这个项目中开发的想法和软件将被纳入一个大规模的开放式在线课程（MOOC），名为“量子世界”，Aspuru-Guzik正在HarvardX平台下开发。从信号处理领域借用的技术，匹配追踪，与非正交轨道扩展相结合。初步结果表明，该方法是具有竞争力的国家的最先进的方法，但仍然需要相当大的软件开发和理论扩展。目前的项目的主要目标是推进所提出的方法，即非正交多分量自适应贪婪迭代压缩（NOMAGIC）。NOMAGIC已经展示了数十个行列式的量级的出色波函数压缩，用于获得化学精确解。 Aspuru-Guzik和同事正在开发NOMAGIC方法作为一种黑盒方法，与几种电子结构包结合。研究人员正在开发激发态模拟的方法，并将该方法所考虑的模拟扩展到张量网络。