Correlation matrix renormalization theory in multi-band lattice systems

Liu, Jun; Zhao, Xin; Yao, Yongxin; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1088/1361-648x/abbe78

Title: Correlation matrix renormalization theory in multi-band lattice systems

Abstract

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.

Authors:

^[1];

^[1]; Yao, Yongxin ^[1];

^[1]; Ho, Kai-Ming ^[1]

Ames Lab., and Iowa State Univ., Ames, IA (United States)

Publication Date:: Wed Dec 09 00:00:00 EST 2020

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

OSTI Identifier:: 1778697

Report Number(s):: IS-J-10,458
Journal ID: ISSN 0953-8984; TRN: US2209564

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Volume: 33; Journal Issue: 9; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Liu, Jun, Zhao, Xin, Yao, Yongxin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Correlation matrix renormalization theory in multi-band lattice systems.  United States: N. p., 2020. 
Web.  doi:10.1088/1361-648x/abbe78.

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                    Liu, Jun, Zhao, Xin, Yao, Yongxin, Wang, Cai-Zhuang, & Ho, Kai-Ming. Correlation matrix renormalization theory in multi-band lattice systems.  United States.  https://doi.org/10.1088/1361-648x/abbe78

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                    Liu, Jun, Zhao, Xin, Yao, Yongxin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Wed .  
"Correlation matrix renormalization theory in multi-band lattice systems".  United States.  https://doi.org/10.1088/1361-648x/abbe78.  https://www.osti.gov/servlets/purl/1778697.

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@article{osti_1778697,

  title        = {Correlation matrix renormalization theory in multi-band lattice systems},

  author       = {Liu, Jun and Zhao, Xin and Yao, Yongxin and Wang, Cai-Zhuang and Ho, Kai-Ming},

  abstractNote = {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.},

  doi          = {10.1088/1361-648x/abbe78},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 9,

  volume       = 33,

  place        = {United States},

  year         = {Wed Dec 09 00:00:00 EST 2020},

  month        = {Wed Dec 09 00:00:00 EST 2020}

}

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Similar Records

Title: Correlation matrix renormalization theory in multi-band lattice systems

Abstract

Citation Formats

Hartree theory for the negative- U extended Hubbard model: Ground state journal, October 1981

Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications journal, February 2009

Towards a formal definition of static and dynamic electronic correlations journal, January 2017

The high-throughput highway to computational materials design journal, February 2013

Applications of DFT + DMFT in Materials Science journal, July 2019

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal, January 1997

Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems journal, January 2014

The Compressibility of Media under Extreme Pressures journal, September 1944

A new mixing of Hartree–Fock and local density‐functional theories journal, January 1993

Gutzwiller density functional theory for correlated electron systems journal, February 2008

Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules journal, September 2016

Coulomb interaction parameters in bcc iron: an LDA+DMFT study journal, August 2014

Natural Orbital Functional for the Many-Electron Problem journal, July 1998

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal, June 2016

Insights into Current Limitations of Density Functional Theory journal, August 2008

Gutzwiller-correlated wave functions for degenerate bands: exact results in infinite dimensions journal, September 1997

Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory journal, November 2015

Proof that ∂ E ∂ n i = ε in density-functional theory journal, December 1978

Why does the B3LYP hybrid functional fail for metals? journal, July 2007

Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory journal, May 2020

Conservation Laws and Correlation Functions journal, October 1961

Exact distribution function of a one-dimensional Fro¨hlich–Toyozawa–Luttinger liquid journal, July 2013

The Gutzwiller approximation for degenerate bands: a formal derivation journal, July 1998

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids journal, April 2018

Phase Diagram and Electronic Structure of Praseodymium and Plutonium journal, January 2015

Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory journal, August 2015

Effect of Correlation on the Ferromagnetism of Transition Metals journal, May 1964

What Do the Kohn−Sham Orbitals and Eigenvalues Mean? journal, April 1999

Hartree theory for the negative- $U$ extended Hubbard model: Ground state
journal, October 1981

Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications
journal, February 2009

Towards a formal definition of static and dynamic electronic correlations
journal, January 2017

The high-throughput highway to computational materials design
journal, February 2013

Applications of DFT + DMFT in Materials Science
journal, July 2019

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems
journal, January 2014

The Compressibility of Media under Extreme Pressures
journal, September 1944

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Gutzwiller density functional theory for correlated electron systems
journal, February 2008

Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules
journal, September 2016

Coulomb interaction parameters in bcc iron: an LDA+DMFT study
journal, August 2014

Natural Orbital Functional for the Many-Electron Problem
journal, July 1998

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

Insights into Current Limitations of Density Functional Theory
journal, August 2008

Gutzwiller-correlated wave functions for degenerate bands: exact results in infinite dimensions
journal, September 1997

Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory
journal, November 2015

Proof that $\frac{\partial E}{\partial n_{i}} = ε$ in density-functional theory
journal, December 1978

Why does the B3LYP hybrid functional fail for metals?
journal, July 2007

Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory
journal, May 2020

Conservation Laws and Correlation Functions
journal, October 1961

Exact distribution function of a one-dimensional Fro¨hlich–Toyozawa–Luttinger liquid
journal, July 2013

The Gutzwiller approximation for degenerate bands: a formal derivation
journal, July 1998

`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
journal, April 2018

Phase Diagram and Electronic Structure of Praseodymium and Plutonium
journal, January 2015

Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory
journal, August 2015

Effect of Correlation on the Ferromagnetism of Transition Metals
journal, May 1964

What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
journal, April 1999