Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)

Bagayoko, Diola; Diakité, Yacouba Issa

doi:10.1557/s43580-023-00562-w

Title: Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)

Abstract

Abstract From 1964 and 1965 to present, the wide spread utilization of an incomplete density functional theory (DFT) has led to mixed results: The second theorem of the theory asserts that the energy functional reaches its minimum if the calculation employs the ground state charge density—without providing a mechanism for finding this density. Calculations purporting to employ DFT have mostly assumed that results obtained with a judiciously selected basis set, following self-consistent iterations, are those of the ground state. The state obtained with a single basis set is a stationary one, among an infinite number of such states, with no proven relation to the actual ground state of the material. Most failures or limitations of the incomplete DFT can be traced to this error. We present results from calculations using the completed DFT. They are in excellent agreement with experiment and portend the realization of the Materials Genome Initiative.

Authors:: Bagayoko, Diola; Diakité, Yacouba Issa

Publication Date:: Fri Apr 21 00:00:00 EDT 2023

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE)

OSTI Identifier:: 1971155

Grant/Contract Number:: Award Nos. DE-NA0001861; NA0002630; ONR, N00014-04-1-0587

Resource Type:: Published Article

Journal Name:: MRS Advances

Additional Journal Information:: Journal Name: MRS Advances Journal Volume: 8 Journal Issue: 11; Journal ID: ISSN 2059-8521

Publisher:: Cambridge University Press (CUP)

Country of Publication:: United States

Language:: English

Citation Formats


                    Bagayoko, Diola, and Diakité, Yacouba Issa. Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI).  United States: N. p., 2023. 
Web.  doi:10.1557/s43580-023-00562-w.

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                    Bagayoko, Diola, & Diakité, Yacouba Issa. Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI).  United States.  https://doi.org/10.1557/s43580-023-00562-w

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                    Bagayoko, Diola, and Diakité, Yacouba Issa. Fri .  
"Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)".  United States.  https://doi.org/10.1557/s43580-023-00562-w.

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@article{osti_1971155,

  title        = {Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)},

  author       = {Bagayoko, Diola and Diakité, Yacouba Issa},

  abstractNote = {Abstract From 1964 and 1965 to present, the wide spread utilization of an incomplete density functional theory (DFT) has led to mixed results: The second theorem of the theory asserts that the energy functional reaches its minimum if the calculation employs the ground state charge density—without providing a mechanism for finding this density. Calculations purporting to employ DFT have mostly assumed that results obtained with a judiciously selected basis set, following self-consistent iterations, are those of the ground state. The state obtained with a single basis set is a stationary one, among an infinite number of such states, with no proven relation to the actual ground state of the material. Most failures or limitations of the incomplete DFT can be traced to this error. We present results from calculations using the completed DFT. They are in excellent agreement with experiment and portend the realization of the Materials Genome Initiative.},

  doi          = {10.1557/s43580-023-00562-w},

  journal      = {MRS Advances},

  number       = 11,

  volume       = 8,

  place        = {United States},

  year         = {Fri Apr 21 00:00:00 EDT 2023},

  month        = {Fri Apr 21 00:00:00 EDT 2023}

}

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Title: Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)

Abstract

Citation Formats

Understanding density functional theory (DFT) and completing it in practice journal, December 2014

Density-Functional Theory of the Energy Gap journal, November 1983

First-principles studies of electronic, transport and bulk properties of pyrite FeS 2 journal, February 2018

Density functional theory description of electronic properties of wurtzite zinc oxide journal, May 2013

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities journal, November 1983

Local-density-approximation prediction of electronic properties of GaN, Si, C, and RuO 2 journal, July 1999

<i>Ab-Initio</i> Computations of Electronic, Transport, and Structural Properties of <i>zinc-blende</i> Beryllium Selenide (<i>zb</i>-BeSe) journal, January 2017

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal, August 1980

First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg2Si) journal, February 2023

Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure journal, January 2018

AB-INITIO CALCULATIONS OF ELECTRONIC PROPERTIES OF InP AND GaP journal, June 2013

First Principle Calculation of Accurate Electronic and Related Properties of Zinc Blende Indium Arsenide (zb-InAs) journal, May 2022

Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb journal, October 2018

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

Density functional theory is straying from the path toward the exact functional journal, January 2017

Ab-initio local density approximation description of the electronic properties of zinc blende cadmium sulfide (zb-CdS) journal, April 2011

Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice journal, January 2016

Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs) journal, January 2017

First principle electronic, structural, elastic, and optical properties of strontium titanate journal, March 2012

Accurate Ground State Electronic and Related Properties of Hexagonal Boron Nitride (h-BN) journal, January 2020

Re-examining the electronic structure of germanium: A first-principle study journal, November 2013

First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide journal, October 2020

Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb) journal, January 2022

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs) journal, October 2016

Ab-initio computations of electronic and transport properties of wurtzite aluminum nitride (w-AlN) journal, May 2015

Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO) journal, January 2017

Inhomogeneous Electron Gas journal, March 1973

Inhomogeneous Electron Gas journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Understanding density functional theory (DFT) and completing it in practice
journal, December 2014

Density-Functional Theory of the Energy Gap
journal, November 1983

First-principles studies of electronic, transport and bulk properties of pyrite FeS ₂
journal, February 2018

Density functional theory description of electronic properties of wurtzite zinc oxide
journal, May 2013

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983

Local-density-approximation prediction of electronic properties of GaN, Si, C, and ${RuO}_{2}$
journal, July 1999

<i>Ab-Initio</i> Computations of Electronic, Transport, and Structural Properties of <i>zinc-blende</i> Beryllium Selenide (<i>zb</i>-BeSe)
journal, January 2017

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg2Si)
journal, February 2023

Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure
journal, January 2018

AB-INITIO CALCULATIONS OF ELECTRONIC PROPERTIES OF InP AND GaP
journal, June 2013

First Principle Calculation of Accurate Electronic and Related Properties of Zinc Blende Indium Arsenide (zb-InAs)
journal, May 2022

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journal, August 1980

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journal, January 2017

Ab-initio local density approximation description of the electronic properties of zinc blende cadmium sulfide (zb-CdS)
journal, April 2011

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journal, January 2016

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journal, March 2012

Accurate Ground State Electronic and Related Properties of Hexagonal Boron Nitride (h-BN)
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Ab-initio computations of electronic and transport properties of wurtzite aluminum nitride (w-AlN)
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journal, January 2017

Inhomogeneous Electron Gas
journal, March 1973

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965