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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获得了化学学部化学理论、模型和计算方法项目的奖励，以开发有效和准确的方法来研究大分子、晶体固体和界面的电子特性。应用量子力学定律来描述原子、分子和固体中电子的行为，就有可能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数量级，并使具有数千个原子的系统的预测模拟成为可能。这些进步对于我们设计具有特定功能的分子和材料的能力至关重要，比如创造将太阳能转化为燃料的新催化剂。所开发的方法被包括在广泛使用的软件包中，可以提高国内和国际研究人员的研究能力。该项目侧重于开发多体电子结构方法（如图摄动理论和耦合簇），这些方法相对于系统大小（通过利用算子和状态的低秩和稀疏结构）和精度（通过显式相关建立正确的分析结构）降低了尺度。这一进展建立在Valeev及其同事最近的进展之上，他们证明了具有单、双和微扰三重组的完全基集耦合簇可以在具有超过1000个原子的闭壳分子上进行计算。本项目扩展了对开壳电子态分子、电子态流形和晶体固体电子态的处理方法。通过针对特定的电子结构模型定制表示来提高秩压缩的效率。最后，该项目将这些思想应用于高阶耦合簇模型，以扩展其对具有30-50个原子的系统的适用性。除了通过广泛使用的软件包提供这些代码之外，所做的工作还为研究生和博士后研究员提供了出色的培训。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。