Approximations based on density-matrix embedding theory for density-functional theories

Θεοφίλου, Ίρις; Reinhard, Teresa E.; Rubio, Ángel; Ruggenthaler, Michael

doi:10.1088/2516-1075/ac1660

Cited by 3 publications

(1 citation statement)

References 40 publications

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“…More recently, Senjean [39] combined DFT for lattices [40,41] with DMET, and Mordovina et al [42] (see also Ref. [43]) proposed a self-consistent density-functional embedding (SDE), where the KS determinant is explicitly used as the reference wave function in the DMET algorithm.…”

Section: Introductionmentioning

confidence: 99%

Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

2022

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Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems. We establish in the present work a clearer and in-principle-exact connection between density matrix embedding theory (DMET) and density-functional theory (DFT) within the simple but nontrivial one-dimensional Hubbard model. For that purpose, we use our recent reformulation of single-impurity DMET as a Householder transformed density-matrix functional embedding theory (Ht-DMFET). On the basis of well-identified density-functional approximations, a self-consistent local potential functional embedding theory (LPFET) is formulated and implemented. Combining both LPFET and DMET numerical results with our formally exact density-functional embedding theory reveals that a single statically embedded impurity can in principle describe the density-driven Mott–Hubbard transition, provided that a complementary density-functional correlation potential (which is neglected in both DMET and LPFET) exhibits a derivative discontinuity (DD) at half filling. The extension of LPFET to multiple impurities (which would enable to circumvent the modeling of DDs) and its generalization to quantum chemical Hamiltonians are left for future work.

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Section: Introductionmentioning

confidence: 99%

Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

2022

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Insights into Application Research of the Density Functional Theory in Iron Sulfur Compounds: A Bibliometric Mapping Analysis

Mu,

Wang,

et al. 2024

ACS Omega

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To more accurately grasp the current status and trends in the density functional theory (DFT) study of iron sulfur compounds, this paper presents a bibliometric analysis of 821 documents from 2000 to 2023. The literature source is the Web of Science (WOS) core data set. The results show that China is the country with the highest publication volume (247, 30.09%). The highest number of total citations is for the USA (8360). The field primarily involves the three disciplinary categories of Chemistry Physical (322, 39.22%), Chemistry Multidisciplinary (194, 23.62%), and Materials Science Multidisciplinary (177, 21.55%). There is an increasing trend in publications and total citations per year. Quantum chemical analysis, chemical structure analysis of crystal surfaces of iron sulfur compounds, and the effect mechanism of iron−sulfur clusters on enzyme-catalyzed reactions are the knowledge base in the field. The current research hotspots are mainly in four areas: DFT calculations of iron sulfur compounds properties, the redox properties of iron−sulfur clusters, the calculation of iron sulfur compounds electronic structures, and the research on the surface adsorption mechanism of iron sulfur compounds. The number of occurrences of the keyword FeS 2 has increased significantly over time, followed by the variation of "adsorption" and "pyrite," which are also more apparent. Oxidative adsorption behavior studies of iron sulfide compounds on environmental water and oxygen are the research frontier. This study can help readers to quickly understand this field's research status and development trend and provide a guideline for research in the future.

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Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Sekaran,

Saubanère,

Fromager

2022

Preprint

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The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the non-interacting case, is revisited from the perspective of density-functional theory (DFT). An in-principle-exact density-functional version of Ht-DMFET is derived for the one-dimensional Hubbard lattice with a single embedded impurity. On the basis of well-identified density-functional approximations, a local potential functional embedding theory (LPFET) is formulated and implemented. Even though LPFET performs better than Ht-DMFET in the low-density regime, in particular when electron correlation is strong, both methods are unable to describe the density-driven Mott-Hubbard transition, as expected. These results combined with our formally exact density-functional embedding theory reveal that a single statically embedded impurity can in principle describe the gap opening, provided that the complementary correlation potential (that describes the interaction of the embedding cluster with its environment, which is simply neglected in both Ht-DMFET and LPFET) exhibits a derivative discontinuity (DD) at half filling. The extension of LPFET to multiple impurities (which would enable to circumvent the modeling of DDs) and its generalization to quantum chemical Hamiltonians are left for future work.

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Approximations based on density-matrix embedding theory for density-functional theories

Abstract: To cite this article: Iris Theophilou et al 2021 Electron. Struct. 3 035001 View the article online for updates and enhancements.

Cited by 3 publications

References 40 publications

Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Insights into Application Research of the Density Functional Theory in Iron Sulfur Compounds: A Bibliometric Mapping Analysis

Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

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