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Addition and Removal Energies via the In-Medium Similarity Renormalization Group Method

机译:通过中等相似度重整化组方法进行添加和去除能量

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摘要

The in-medium similarity renormalization group (IM-SRG) is an ab initio many-body method suitable for systems with moderate numbers of particles due to its polynomial scaling in computational cost. The formalism is highly flexible and admits a variety of modifications that extend its utility beyond the original goal of computing ground state energies of closed-shell systems.;In this work, we present an extension of IM-SRG through quasidegenerate perturbation theory (QDPT) to compute addition and removal energies (single particle energies) near the Fermi level at low computational cost. This expands the range of systems that can be studied from closed-shell ones to nearby systems that differ by one particle. The method is applied to circular quantum dot systems and nuclei, and compared against other methods including equations-of-motion (EOM) IM-SRG and EOM coupled-cluster (CC) theory. The results are in good agreement for most cases.;As part of this work, we present an open-source implementation of our flexible and easy-to-use J-scheme framework as well as the HF, IM-SRG, and QDPT codes built upon this framework. We include an overview of the overall structure, the implementation details, and strategies for maintaining high code quality and efficiency.;Lastly, we also present a graphical application for manipulation of angular momentum coupling coefficients through a diagrammatic notation for angular momenta (Jucys diagrams). The tool enables rapid derivations of equations involving angular momentum coupling---such as in J-scheme---and significantly reduces the risk of human errors.
机译:中等相似度重新归一化组(IM-SRG)是一种从头开始的多体方法,由于其在计算成本上的多项式缩放,适合于具有中等数量粒子的系统。形式主义具有高度的灵活性,并且允许进行各种修改,从而将其实用性扩展到了计算闭壳系统基态能量的最初目标之外。在本工作中,我们通过准生成扰动理论(QDPT)提出了IM-SRG的扩展。以较低的计算成本来计算费米能级附近的添加和去除能量(单个粒子能量)。这将可以研究的系统范围从闭壳系统扩展到相距一个粒子的附近系统。该方法应用于圆形量子点系统和原子核,并与其他方法进行了比较,包括运动方程(EOM)IM-SRG和EOM耦合簇(CC)理论。在大多数情况下,结果都很好。;作为这项工作的一部分,我们提供了灵活易用的J方案框架以及HF,IM-SRG和QDPT代码的开源实现建立在此框架上。我们提供了总体结构,实现细节以及保持高代码质量和效率的策略的概述;最后,我们还提供了一种通过角动量图解表示法来操纵角动量耦合系数的图形应用程序(Jucys图) 。该工具可以快速推导涉及角动量耦合的方程式-例如在J方案中-并大大降低了人为错误的风险。

著录项

  • 作者

    Yuan, Fei.;

  • 作者单位

    Michigan State University.;

  • 授予单位 Michigan State University.;
  • 学科 Physics.;Computational physics.;Quantum physics.
  • 学位 Ph.D.
  • 年度 2018
  • 页码 248 p.
  • 总页数 248
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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