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Importance of charge self-consistency in first-principles description of strongly correlated systems

npj Computational Materials 2021年第1期7卷 1949-1956页

作者： swagata acharya Dimitar Pashov Alexander N.Rudenk Malte Rösner Mark van Schilfgaarde Mikhail I.Katsnelson Institute for Molecules and Materials Radboud UniversityNijmegen 6525 AJThe Netherlands Theory and Simulation of Condensed Matter King's College LondonThe StrandLondon WC2R2LSUK National Renewable Energy Laboratory Golden80401 ColoradoUSA

First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or *** 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 *** success of such embedding theories,often referred to as second-principles,is commonly measured by the quality of self-energy E which is either a function of energy or momentum or ***,E should,in principle,also modify the electronic eigenfunctions and thus change the real space charge *** such practices are not prevalent,some works that use embedding techniques do take into account these *** 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 ***,for a large variety of correlated systems,strong correlations are largely confined to the charge *** an adequate non local low-order theory is important,and the high-order local correlations embedding contributes become *** we study the impact of charge self-consistency within two example cases,TiSez and CrBrs,and show how real space charge re-distribution due to correlation effects taken *** 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.

关键词： theory charge principles

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