Accurate and fast self-consistent ab initio calculations for correlated-electron materials

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Scientific Achievement

An accurate and efficient first-principles calculation for 4f electron correlated materials waccurate and fast ab initio calculationsithout using adjustable U and J parameters is demonstrated for Ce.

Significance and Impact

 

Enables accurate ab initio prediction of the structures and properties of complex materials containing rare earth elements.

Research Details
  • A correlation matrix renormalization theory (CMRT) was developed for accurate ab initio description of complex correlated bulk materials with computational speed of minimal basis Hartree-Fock calculations.
  • CMRT correctly predicts the volume collapse behavior and related physics in fcc Ce, a 4f electron material, from ab initio without using adjustable Coulombic interaction parameters.
  • CMRT accurately predicts the critical volume separating α from γ-Ce phases by determining the nature of 4f electron correlations according to the local 4f charge fluctuations.

J. Liu, Y. X. Yao, J. H. Zhang, K. M. Ho and C. Z. Wang, "Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory," Phys Rev. B (Letters), 104, L081113 (2021).