Boson Subsidiary Solver (BoSS) v1.1
Boson Subsidiary Solver (BoSS) v1.1
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玻色子辅助求解器 (BoSS) v1.1
DOI：
10.1016/j.cpc.2021.107991
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
S. Ismail‐Beigi
中科院分区：
文献类型：
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作者：
A. Georgescu;Minjung Kim;S. Ismail‐Beigi
如何以准确和计算有效的方式最好地模拟相互作用的电子系统是理论和计算材料科学中的一个突出问题。对于强电子相互作用主要具有局域特性的材料，并且在单独原子位置上的局域量子态的子空间内起作用（例如，在过渡金属和稀土化合物中），它们的电子行为通常由哈伯德模型及其扩展描述。在这项工作中，我们描述了BoSS（玻色子辅助求解器），辅助玻色子（也称为奴隶玻色子或奴隶玻色子）方法的软件实现，适用于描述各种扩展的哈伯德模型，即包括相互作用原子位置（“d”状态）和非相互作用或配体位置（“p”状态）的p-d模型。我们提供了一个理论背景，一个描述的方程求解的BOSS，概述所使用的算法，关键的输入/输出和控制变量的软件程序，和教程的例子，它的使用具有带重整化SrVO 3，镍3D多重态结构的LaNiO 3，和之间的关系形成的磁矩和绝缘行为的SmNiO 3。BoSS直接与流行的电子结构代码接口：它可以读取Wannier 90软件包的输出[1]，[2]后处理来自主力电子结构软件，如Quantum Espresso [3]或VASP [4]。程序摘要程序标题：Boson Subsidiary Solver（BoSS）CPC Library程序文件链接：https：//doi。org/10.17632/3bwx6prn2w。1开发者的仓库链接：bitbucket。org/yalebosscode/boss Code Ocean capsule：https：//codeocean. com/capsule/9605047许可条款：Creative Commons by 4.0编程语言：MATLAB [5]问题的性质：BoSS方法，一种辅助玻色子方法（也称为从属玻色子方法或辅助玻色子方法），以计算效率高的方式为哈伯德模型描述的相互作用电子问题提供近似解。Hubbard模型被广泛用于描述具有强局域电子-电子相互作用的材料系统。相互作用的费米子问题被映射到两个独立的，但更容易，耦合的量子问题：非相互作用的费米子通过附近原子轨道之间的隧道在晶格（自旋）上移动，以及相互作用的子玻色子生活在单个原子位置上。两个自由度的自洽描述需要匹配每个站点上的平均粒子数（自旋和玻色子），以及由于另一组粒子的波动而导致的一组粒子的隧穿事件的重正化。该方法可用于描述特定电子组态的相互作用电子基态，或者更一般地，它可以通过搜索各种对称性破缺相（例如，磁组态，具有不等占据名义上等效的原子轨道的组态等）来找到最小能量电子组态。解决方法：自旋子和辅助玻色子问题都表示为厄米特本征值问题，其中寻求最低能量（本征值）状态。本实施方案使用稠密矩阵对角化的自旋问题，并可以使用稠密或稀疏矩阵对角化的玻色子问题。两种描述之间的粒子数匹配是通过调整代表玻色子势能的拉格朗日乘子来实现的：它们的适当值是通过应用牛顿方法来匹配自旋和玻色子。
How best to model systems of interacting electrons in an accurate and computationally efficient manner is an outstanding problem in theoretical and computational materials science. For materials where strong electronic interactions are primarily of a localized character and act within a subspace of localized quantum states on separate atomic sites (eg, in transition metal and rare-earth compounds), their electronic behaviors are typically described by the Hubbard model and its extensions. In this work, we describe BoSS (Boson Subsidiary Solver), a software implementation of the subsidiary-boson (also known as slave-boson or auxiliary-boson) method appropriate for describing a variety of extended Hubbard models, namely p− d models that include both the interacting atomic sites (“d” states) and non-interacting or ligand sites (“p” states). We provide a theoretical background, a description of the equations solved by BoSS, an overview of the algorithms used, the key input/output and control variables of the software program, and tutorial examples of its use featuring band renormalization in SrVO 3, Ni 3d multiplet structure in LaNiO 3, and the relation between the formation of magnetic moments and insulating behavior in SmNiO 3. BoSS interfaces directly with popular electronic structure codes: it can read the output of the Wannier90 software package [1],[2] which postprocesses results from workhorse electronic structure software such as Quantum Espresso [3] or VASP [4]. Program summary Program title: Boson Subsidiary Solver (BoSS) CPC Library link to program files: https://doi. org/10.17632/3bwx6prn2w. 1 Developer's repository link: bitbucket. org/yalebosscode/boss Code Ocean capsule: https://codeocean. com/capsule/9605047 Licensing provisions: Creative Commons by 4.0 Programming language: MATLAB [5] Nature of problem: The BoSS approach, a type of subsidiary-boson method (also called slave-boson or auxiliary-boson method), provides approximate solutions to interacting electron problems described by Hubbard models in a computationally efficient manner. Hubbard models are widely used to describe materials systems with strongly localized electron-electron interactions. The interacting fermion problem is mapped onto two separate, but easier, coupled quantum problems: non-interacting fermions moving on a lattice (spinons) via tunneling between nearby atomic orbitals, and interacting subsidiary bosons that live on individual atomic sites. A self-consistent description of the two degrees of freedom requires matching of mean particle numbers (spinons and bosons) on each site as well as the renormalization of tunneling events for one set of particles due to the fluctuations of the other set of particles. The method can be used to describe the interacting electronic ground state of a particular electronic configuration, or more generally it can find the minimum energy electronic configuration by searching over various symmetry broken phases (eg, magnetic configurations, configurations with unequal occupation of nominally equivalent atomic orbitals, etc.) Solution method: The spinon and subsidiary-boson problems are each represented as Hermitian eigenvalue problems where the lowest energy (eigenvalue) state is sought. The present implementation uses dense matrix digaonalization for the spinon problem and can use either dense or sparse matrix diagonalization for the boson problem. Particle number matching between the two descriptions is achieved by adjustment of Lagrange multipliers which represent potential energies for the bosons: their appropriate values are found by applying Newton's method to match spinon and boson …