Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm

Payne, Adam; Avedaño-Franco, Guillermo; He, Xu; Bousquet, Eric; Romero, Aldo H.

doi:10.1039/C9CP03618K

Title: Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm

Abstract

We present the use and implementation of the firefly algorithm to scan the multiple metastable minima of orbital occupations in density functional theory plus Hubbard U and to identify the ground state occupations in strongly correlated materials.

Authors:

^[1]; Avedaño-Franco, Guillermo ^[1]; He, Xu ^[2]; Bousquet, Eric ^[2]; Romero, Aldo H. ^[1]

West Virginia University, Morgantown, USA
Physique Théorique des Matériaux, Q-MAT, CESAM, Université de Liége, B-4000 Sart Tilman

Publication Date:: 2019-10-09

Sponsoring Org.:: USDOE

OSTI Identifier:: 1566252

Grant/Contract Number:: SC0016176

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP (Print)

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 39; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Payne, Adam, Avedaño-Franco, Guillermo, He, Xu, Bousquet, Eric, and Romero, Aldo H. Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm.  United Kingdom: N. p., 2019. 
Web.  https://doi.org/10.1039/C9CP03618K.

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                    Payne, Adam, Avedaño-Franco, Guillermo, He, Xu, Bousquet, Eric, & Romero, Aldo H. Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm.  United Kingdom.  https://doi.org/10.1039/C9CP03618K

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                    Payne, Adam, Avedaño-Franco, Guillermo, He, Xu, Bousquet, Eric, and Romero, Aldo H. Wed .  
"Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm".  United Kingdom.  https://doi.org/10.1039/C9CP03618K.

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@article{osti_1566252,

  title        = {Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm},

  author       = {Payne, Adam and Avedaño-Franco, Guillermo and He, Xu and Bousquet, Eric and Romero, Aldo H.},

  abstractNote = {We present the use and implementation of the firefly algorithm to scan the multiple metastable minima of orbital occupations in density functional theory plus Hubbard U and to identify the ground state occupations in strongly correlated materials.},

  doi          = {10.1039/C9CP03618K},

  journal      = {Physical Chemistry Chemical Physics. PCCP (Print)},

  number       = 39,

  volume       = 21,

  place        = {United Kingdom},

  year         = {2019},

  month        = {10}

}

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Title: Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm

Abstract

Citation Formats

Occupation matrix control of d- and f-electron localisations using DFT + U journal, January 2014

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table journal, May 2018

Density-functional calculation of effective Coulomb interactions in metals journal, April 1991

The Theoretical Study on the Spin States of the Perovskite-Type KCoF3 Solid journal, January 2007

Magnetic properties of K2CoF4 and Rb2CoF4; two-dimensional Ising antiferromagnets journal, November 1969

Density-functional theory investigation of oxidative corrosion of UO2 journal, May 2012

Firefly Algorithm Applied to Noncollinear Magnetic Phase Materials Prediction journal, June 2018

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format journal, April 2014

Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys journal, May 1987

Semiempirical hybrid density functional with perturbative second-order correlation journal, January 2006

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal, August 2014

Metathesis synthesis and characterization of complex metal fluoride, KMF3 (M = Mg, Zn, Mn, Ni, Cu and Co) using mechanochemical activation journal, December 2008

Stability of oxygen point defects in UO 2 by first-principles DFT + U calculations: Occupation matrix control and Jahn-Teller distortion journal, July 2010

First-principles computation of material properties: the ABINIT software project journal, November 2002

Generalization of Euler Angles to N ‐Dimensional Orthogonal Matrices journal, April 1972

DFT + U calculations of the ground state and metastable states of uranium dioxide journal, June 2009

Electronic structure and magnetism of K M F 3 ( M =Mn,Fe,Co,Ni) journal, September 1994

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Recent developments in the ABINIT software package journal, August 2016

Excitations in KCoF 3 -I. Experimental journal, October 1971

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

Density functional theory and the band gap problem journal, March 1985

Perovskite-like fluorides. I. Structures of KMnF 3 , KFeF 3 , KNiF 3 and KZnF 3 . Crystal field effects in the series and in KCrF 3 and KCuF 3 journal, June 1961

Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides journal, October 2006

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal, January 1996

γ and β cerium: LDA + U calculations of ground-state parameters journal, April 2008

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Fractional spins and static correlation error in density functional theory journal, September 2008

Electronic structure calculations with dynamical mean-field theory journal, August 2006

Computing total energies in complex materials using charge self-consistent DFT + DMFT journal, December 2014

Electronic structure of rare-earth nitrides using the LSDA + U approach: Importance of allowing 4 f orbitals to break the cubic crystal symmetry journal, January 2007

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

Structural, thermodynamic, and electronic properties of plutonium oxides from first principles journal, August 2008

Firefly Algorithm for Structural Search journal, June 2016

f - f origin of the insulating state in uranium dioxide: X-ray absorption experiments and first-principles calculations journal, April 2011

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure journal, April 2008

Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach journal, June 2015

Magnetic excitations and dynamical Jahn-Teller distortions in UO 2 journal, June 1999

Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems journal, March 2003

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

Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations journal, September 2010

Self-interaction correction in the LDA + U method journal, July 2007

Occupation matrix control of d- and f-electron localisations using DFT + U
journal, January 2014

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
journal, May 2018

Density-functional calculation of effective Coulomb interactions in metals
journal, April 1991

The Theoretical Study on the Spin States of the Perovskite-Type KCoF3 Solid
journal, January 2007

Magnetic properties of K2CoF4 and Rb2CoF4; two-dimensional Ising antiferromagnets
journal, November 1969

Density-functional theory investigation of oxidative corrosion of UO2
journal, May 2012

Firefly Algorithm Applied to Noncollinear Magnetic Phase Materials Prediction
journal, June 2018

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
journal, April 2014

Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys
journal, May 1987

Semiempirical hybrid density functional with perturbative second-order correlation
journal, January 2006

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

Metathesis synthesis and characterization of complex metal fluoride, KMF3 (M = Mg, Zn, Mn, Ni, Cu and Co) using mechanochemical activation
journal, December 2008

Stability of oxygen point defects in ${UO}_{2}$ by first-principles $DFT + U$ calculations: Occupation matrix control and Jahn-Teller distortion
journal, July 2010

First-principles computation of material properties: the ABINIT software project
journal, November 2002

Generalization of Euler Angles to N ‐Dimensional Orthogonal Matrices
journal, April 1972

$DFT + U$ calculations of the ground state and metastable states of uranium dioxide
journal, June 2009

Electronic structure and magnetism of K M $F_{3}$ ( M =Mn,Fe,Co,Ni)
journal, September 1994

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Recent developments in the ABINIT software package
journal, August 2016

Excitations in KCoF ₃ -I. Experimental
journal, October 1971

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Density functional theory and the band gap problem
journal, March 1985

Perovskite-like fluorides. I. Structures of KMnF ₃ , KFeF ₃ , KNiF ₃ and KZnF ₃ . Crystal field effects in the series and in KCrF ₃ and KCuF ₃
journal, June 1961

Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides
journal, October 2006

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

$γ$ and $β$ cerium: $LDA + U$ calculations of ground-state parameters
journal, April 2008

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Fractional spins and static correlation error in density functional theory
journal, September 2008

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Computing total energies in complex materials using charge self-consistent DFT + DMFT
journal, December 2014

Electronic structure of rare-earth nitrides using the $LSDA + U$ approach: Importance of allowing $4 f$ orbitals to break the cubic crystal symmetry
journal, January 2007

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Structural, thermodynamic, and electronic properties of plutonium oxides from first principles
journal, August 2008

Firefly Algorithm for Structural Search
journal, June 2016

$f$ - $f$ origin of the insulating state in uranium dioxide: X-ray absorption experiments and first-principles calculations
journal, April 2011

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
journal, April 2008

Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach
journal, June 2015

Magnetic excitations and dynamical Jahn-Teller distortions in ${UO}_{2}$
journal, June 1999

Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems
journal, March 2003

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

Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations
journal, September 2010

Self-interaction correction in the $LDA + U$ method
journal, July 2007