Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Jia-Ming Wang, Jing-Xuan Wang, Rong-Qiang He, Li Huang, Zhong-Yi Lu
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引用次数: 0

Abstract

In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This ab initio many-body computational toolkit, termed Zen, utilizes the VASP and Quantum ESPRESSO codes to perform first-principles calculations and generate band structures for realistic materials. The challenges associated with correlated electron systems are addressed through two distinct yet complementary quantum impurity solvers: the natural orbitals renormalization group solver for zero temperature and the hybridization expansion continuous-time quantum Monte Carlo solver for finite temperatures. To validate the performance of this toolkit, we examine three representative cases: correlated metal SrVO3, unconventional superconductor La3Ni2O7, and Mott insulator MnO. The calculated results exhibit excellent agreement with previously available experimental and theoretical findings. Thus, it is suggested that the Zen toolkit is proficient in accurately describing the electronic structures of d-electron correlated materials.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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