An efficient impurity-solver for the dynamical mean field theory algorithm

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2017-01-08 DOI:10.4279/PIP.090005

Y. N. Fernández, K. Hallberg

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引用次数: 0

Abstract

One of the most reliable and widely used methods to calculate electronic structure of strongly correlated models is the Dynamical Mean Field Theory (DMFT) developed over two decades ago. It is a non-perturbative algorithm which, in its simplest version, takes into account strong local interactions by mapping the original lattice model on to a single impurity model. This model has to be solved using some many-body technique. Several methods have been used, the most reliable and promising of which is the Density Matrix Renormalization technique. In this paper, we present an optimized implementation of this method based on using the star geometry and correction-vector algorithms to solve the related impurity Hamiltonian and obtain dynamical properties on the real frequency axis. We show results for the half-filled and doped one-band Hubbard models on a square lattice. Received: 31 March 2017, Accepted: 6 June 2017; Edited by: D. Dominguez; Reviewed by: A. Feiguin, Northeastern University, Boston, United States; DOI: http://dx.doi.org/10.4279/PIP.090005 Cite as: Y Nunez Fernandez, K Hallberg, Papers in Physics 9, 090005 (2017) This paper, by Y Nunez Fernandez, K Hallberg , is licensed under the Creative Commons Attribution License 3.0 .

查看原文本刊更多论文

动态平均场理论算法的高效杂质求解器

二十多年前发展起来的动态平均场理论(DMFT)是计算强相关模型电子结构最可靠、应用最广泛的方法之一。它是一种非微扰算法，在其最简单的版本中，通过将原始晶格模型映射到单个杂质模型上来考虑强局部相互作用。这个模型必须用一些多体技术来求解。有几种方法被使用，其中最可靠和最有前途的是密度矩阵重整化技术。在本文中，我们提出了一种基于星形几何和校正矢量算法的优化实现方法，以求解相关杂质哈密顿量并获得实频率轴上的动态特性。我们展示了正方形晶格上半填充和掺杂单波段哈伯德模型的结果。收稿日期:2017年3月31日，收稿日期:2017年6月6日;编辑:D. Dominguez;审评人:A. Feiguin，美国波士顿东北大学;Y Nunez Fernandez, K Hallberg, Papers in Physics 9,090005(2017)本文由Y Nunez Fernandez, K Hallberg撰写，使用知识共享署名许可3.0。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.