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Reduced Scaling Many-Body Electronic Structure Methods: Improved Accuracy and Precision

缩小比例的多体电子结构方法：提高准确性和精度

基本信息

批准号：
1800348
负责人：
Edward Valeev
金额：
$ 45万
依托单位：
Virginia Polytechnic Institute and State University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-07-15 至 2022-06-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1800348&HistoricalAwards=false
关键词：
Reduced Scaling Many Body Electronic

项目摘要

Edward Valeev of Virginia Polytechnic Institute and State University is supported by an award from the Chemical Theory, Models and Computational Methods Program in the Chemistry Division to develop efficient and accurate methods for studying the electronic properties of large molecules, crystalline solids, and interfaces. It is possible to predict the properties of matter around us by applying the laws of quantum mechanics to describe the behavior of electrons in atoms, molecules, and solids. Unfortunately, exact computational and theoretical modeling of electron behavior in systems with more than a few atoms is beyond the ability of even the most powerful supercomputers currently available due to the steep increase of computational cost with the number of electrons. Valeev and co-workers are developing methods that reduce the computational cost of accurate calculations by many orders of magnitude and make predictive simulations possible for systems with thousands of atoms. Such advances are crucial for our ability to design molecules and materials for particular functions, such as creating new catalysts for converting solar light into fuel. The methods developed are being included in widely-used software packages that may enhance research capabilities for national and international researchers.This project focuses on the development of many-body electronic structure methods (such as the diagrammatic perturbation theory and coupled-cluster) with reduced scaling with respect to system size (by exploiting low-rank and sparse structure of the operators and states) and precision (by building in the correct analytic structure via explicit correlation). This development builds upon recent advances by Valeev and co-workers that demonstrated that complete basis set coupled-cluster with singles, doubles, and perturbative triples calculations could be performed on closed-shell molecules with more than a thousand atoms. This project extends the approach to the treatment of molecules with open-shell electronic states, to manifolds of electronic states, and to electronic states of crystalline solids. The efficiency of the rank compression is being improved by tailoring representations to the particular electronic structure model. Lastly, the project applies these ideas to the high-order coupled-cluster models to extend their applicability to systems with 30-50 atoms. In addition to making these codes available through a widely-used software package, the work being done provides excellent training for graduate students and postdoctoral fellows.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

弗吉尼亚理工学院和州立大学的Edward Valeev获得了化学部化学理论、模型和计算方法计划的支持，以开发高效和准确的方法来研究大分子、晶体固体和界面的电子性质。通过应用量子力学定律来描述电子在原子、分子和固体中的行为，可以预测我们周围物质的性质。不幸的是，由于计算成本随着电子数量的急剧增加，即使是目前最强大的超级计算机也无法对具有多于几个原子的系统中的电子行为进行精确的计算和理论建模。Valeev和他的同事正在开发方法，将精确计算的计算成本降低许多个数量级，并使具有数千个原子的系统的预测性模拟成为可能。这些进展对于我们设计特定功能的分子和材料的能力至关重要，例如创造将太阳能转化为燃料的新催化剂。开发的方法正在被广泛使用的软件包所包括，这可能会提高国内和国际研究人员的研究能力。本项目侧重于开发多体电子结构方法(如图解微扰理论和耦合簇)，在系统规模(通过利用算符和态的低阶和稀疏结构)和精度(通过通过显式关联建立正确的解析结构)方面降低标度。这一进展建立在Valeev及其同事最近的进展基础上，这些进展表明，可以对超过1000个原子的闭壳分子进行完整的基组耦合团簇的单原子、双原子和微扰三重原子的计算。该项目将处理具有开壳层电子态的分子的方法扩展到多种电子态，以及晶体固体的电子态。通过对特定电子结构模型的表示进行剪裁，改进了等级压缩的效率。最后，将这些思想应用到高阶耦合团簇模型中，将它们的适用性扩展到30-50个原子的系统。除了通过广泛使用的软件包提供这些代码外，正在进行的工作还为研究生和博士后研究员提供了出色的培训。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。