Importance of Charge Self-Consistency in First Principles Description of Strongly Correlated Systems: Article No. 208

Swagata Acharya, Dimitar Pashov, Alexander Rudenko, Malte Rosner, Mark van Schilfgaarde, Mikhail Katsnelson

Research output: Contribution to journalArticlepeer-review

12 Scopus Citations


First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first-principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level theory. The success of such embedding theories, often referred to as second-principles, is commonly measured by the quality of self-energy Σ which is either a function of energy or momentum or both. However, Σ should, in principle, also modify the electronic eigenfunctions and thus change the real space charge distribution. While such practices are not prevalent, some works that use embedding techniques do take into account these effects. In such cases, choice of partitioning, of the parameters defining the correlated Hamiltonian, of double-counting corrections, and the adequacy of low-level Hamiltonian hosting the correlated subspace hinder a systematic and unambiguous understanding of such effects. Further, for a large variety of correlated systems, strong correlations are largely confined to the charge sector. Then an adequate nonlocal low-order theory is important, and the high-order local correlations embedding contributes become redundant. Here we study the impact of charge self-consistency within two example cases, TiSe2 and CrBr3, and show how real space charge re-distribution due to correlation effects taken into account within a first-principles Green’s function-based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.

Original languageAmerican English
Article number208
Number of pages8
Journalnpj Computational Materials
Issue number1
StatePublished - 2021

Bibliographical note

Publisher Copyright:
© 2021, The Author(s).

NREL Publication Number

  • NREL/JA-5F00-81840


  • computational methods
  • electronic properties and materials


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