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Correlation matrix renormalization theory in multi-band lattice systems

Journal Article · · Journal of Physics. Condensed Matter
 [1];  [1];  [1];  [1];  [1]
  1. Ames Lab., and Iowa State Univ., Ames, IA (United States)
+ Show Author Affiliations
An appropriate treatment of electronic correlation effects plays an important role in accurate descriptions of physical and chemical properties of real materials. The recently proposed correlation matrix renormalization theory with sum rule correction (CMR) for studying correlated-electron materials has shown good performance in molecular systems and a periodic hydrogen chain in comparison with various quantum chemistry and quantum Monte Carlo calculations. Additionally, this work gives a detailed formulation and computational code implementation of CMR in multi-band periodic lattice systems. This lattice CMR ab initio theory is highly efficient, has no material specific adjustable parameters, and has no double counting issues faced by the hybrid approaches like LDA + U, DFT + DMFT and DFT + GA type theories. Benchmark studies on materials with s and p orbitals in this study show that CMR in its current implementation consistently performs well for these systems as the electron correlation increases from the bonding region to the bond breaking region.
Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1778697
Alternate ID(s):
OSTI ID: 23186689
Report Number(s):
IS-J--10,458
Journal Information:
Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 9 Vol. 33; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

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