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

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。

项目成果

期刊论文数量(12)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
  • DOI:
    10.1063/5.0012753
  • 发表时间:
    2020-09-07
  • 期刊:
  • 影响因子:
    4.4
  • 作者:
    Kumar, Ashutosh;Neese, Frank;Valeev, Edward F.
  • 通讯作者:
    Valeev, Edward F.
Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction
张量网络的鲁棒逼近:库仑相互作用无网格张量分解的应用
Explicitly correlated renormalized second-order Green’s function for accurate ionization potentials of closed-shell molecules
显式相关的重整化二阶格林函数可实现闭壳层分子的精确电离势
  • DOI:
    10.1063/1.5090983
  • 发表时间:
    2019
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Teke, Nakul K.;Pavošević, Fabijan;Peng, Chong;Valeev, Edward F.
  • 通讯作者:
    Valeev, Edward F.
Can the distinguishable cluster approximation be improved systematically by including connected triples?
可以通过包含连接的三元组来系统地改进可区分的聚类近似吗?
  • DOI:
    10.1063/1.5097150
  • 发表时间:
    2019
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Rishi, Varun;Valeev, Edward F.
  • 通讯作者:
    Valeev, Edward F.
Comment on “A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions” [J. Chem. Phys. 142, 154106 (2015)]
对“用于筛选高斯基函数上的三中心库仑积分的紧密距离相关估计器”的评论 [J.
  • DOI:
    10.1063/5.0020567
  • 发表时间:
    2020
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Valeev, Edward F.;Shiozaki, Toru
  • 通讯作者:
    Shiozaki, Toru
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Edward Valeev其他文献

Edward Valeev的其他文献

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{{ truncateString('Edward Valeev', 18)}}的其他基金

Collaborative Research: PPoSS: Large: A comprehensive framework for efficient, scalable, and performance-portable tensor applications
协作研究:PPoSS:大型:高效、可扩展和性能可移植的张量应用程序的综合框架
  • 批准号:
    2217081
  • 财政年份:
    2022
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant
Collaborative Research: Frameworks: Sustainable Open-Source Quantum Dynamics and Spectroscopy Software
合作研究:框架:可持续开源量子动力学和光谱软件
  • 批准号:
    2103738
  • 财政年份:
    2022
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant
Collaborative Research: Frameworks: Production quality Ecosystem for Programming and Executing eXtreme-scale Applications (EPEXA)
合作研究:框架:用于编程和执行超大规模应用程序的生产质量生态系统 (EPEXA)
  • 批准号:
    1931347
  • 财政年份:
    2019
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant
Collaborative Research: SI2-SSI: Software Framework for Electronic Structure of Molecules and Solids
合作研究:SI2-SSI:分子和固体电子结构的软件框架
  • 批准号:
    1550456
  • 财政年份:
    2016
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant
Collaborative Research: SI2-SSI:Task-based Environment for Scientific Simulation at Extreme Scale (TESSE)
合作研究:SI2-SSI:基于任务的超大规模科学模拟环境 (TESSE)
  • 批准号:
    1450262
  • 财政年份:
    2015
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant
Accurate Many-Body Electronic-Structure Methods for Extended Molecular Assemblies
用于扩展分子组装的精确多体电子结构方法
  • 批准号:
    1362655
  • 财政年份:
    2014
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant
Collaborative Research: SI2-SSI: Developments in High Performance Electronic Structure Theory
合作研究:SI2-SSI:高性能电子结构理论的发展
  • 批准号:
    1047696
  • 财政年份:
    2010
  • 资助金额:
    $ 45万
  • 项目类别:
    Continuing Grant
CAREER: Scalable explicitly correlated methods for molecular structure
职业:可扩展的分子结构显式相关方法
  • 批准号:
    0847295
  • 财政年份:
    2009
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant

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