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Order- <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>N</mml:mi></mml:math> orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals
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CiNii Research
Order- <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>N</mml:mi></mml:math> orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals
- 資料種別
- 記事
- 著者
- Fumihiro Imotoほか
- 出版者
- American Physical Society (APS)
- 出版年
- 2021-08-27
- 資料形態
- デジタル
- 掲載誌名
- Physical Review Research 3 3
- 掲載ページ
- p.033198-
資料詳細
要約等：
- Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation fo...
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デジタル
- 資料種別
- 記事
- 著者標目
- 出版年月日等
- 2021-08-27
- 出版年（W3CDTF）
- 2021-08-27
- タイトル（掲載誌）
- Physical Review Research
- 巻号年月日等（掲載誌）
- 3 3
- 掲載巻
- 3
- 掲載号
- 3
- 掲載ページ
- 033198-
- 掲載年月日（W3CDTF）
- 2021-08-27
- 出版事項（掲載誌）
- American Physical Society (APS)
- 件名標目
- 対象利用者
- 一般
- DOI
- 10.1103/physrevresearch.3.03319810.48550/arxiv.2109.01501
- 作成日（W3CDTF）
- 2021-08-27
- オンライン閲覧公開範囲
- インターネット公開
- 著作権情報
- https://creativecommons.org/licenses/by/4.0/
- 関連情報（URI）
- 参照
- Orbital-free density functional theory: Differences and similarities between electronic and nuclear systems機械学習の第一原理計算への応用
- 参照
- Semi-local machine-learned kinetic energy density functional with third-order gradients of electron densityOrbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potentialKinetic-energy functional of the electron densityIntroducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulationsDensity functional theory: Its origins, rise to prominence, and futureTight-binding models and density-functional theoryA simple generalized gradient approximation for the noninteracting kinetic energy density functionalThe subsystem functional scheme: The Armiento‐Mattsson 2005 (AM05) functional and beyondPractical Training Framework for Fitting a Function and Its DerivativesExact properties of the Pauli potential for the square root of the electron density and the kinetic energy functionalPerformance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computerOrder-N first-principles calculations with the conquest codeNonlocal kinetic-energy-density functionalsTransferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environmentIntroducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculationsKinetic-energy density functionals with nonlocal terms with the structure of the Thomas-Fermi functionalApproach to kinetic energy density functionals: Nonlocal terms with the structure of the von Weizsäcker functionalOn the extended Thomas-Fermi approximation to the kinetic energy densityAn energy functional for surfacesSelf-Consistent Equations Including Exchange and Correlation EffectsNonlocal orbital-free kinetic energy density functional for semiconductorsIssues and challenges in orbital-free density functional calculationsATLAS: A real-space finite-difference implementation of orbital-free density functional theoryHellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atomsNatural Gradient Works Efficiently in LearningGlobally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and SolidsOrbital-free kinetic-energy density functionals with a density-dependent kernelLower-bound energy functionals and their application to diatomic systemsTransferable local pseudopotentials for magnesium, aluminum and siliconEnhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductorsEfficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalizationPseudopotentials that work: From H to PuThe calculation of atomic fieldsSemi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curvesDensity Functional and Density Matrix Method Scaling Linearly with the Number of AtomsEfficient pseudopotentials for plane-wave calculationsVariational method for inverting the Kohn-Sham procedureFinding Density Functionals with Machine LearningExact differential equation for the density and ionization energy of a many-particle systemKinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural NetworksSemilocal Pauli–Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of SolidsA massively-parallel electronic-structure calculations based on real-space density functional theoryKinetic energy density study of some representative semilocal kinetic energy functionalsA direct optimization method for calculating density functionals and exchange–correlation potentials from electron densitiesSubsystem functionals in density-functional theory: Investigating the exchange energy per particleSimultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networksNorm-Conserving PseudopotentialsInhomogeneous Electron GasGeneralized Gradient Approximation Made SimpleThirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionalsOrbital-free bond breaking via machine learningEfficient projector expansion for the<i>ab initio</i>LCAO methodIntroducing PROFESS: A new program for orbital-free density functional theory calculationsOrbital-free density functional theory implementation with the projector augmented-wave methodPerformance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional TheoryNonlocal kinetic energy functionals by functional integrationThe SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulationBypassing the Kohn-Sham equations with machine learningOrbital-free kinetic-energy functionals for the nearly free electron gasNonempirical generalized gradient approximation free-energy functional for orbital-free simulationsEine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der ElementeConstruction of exact Kohn-Sham orbitals from a given electron densityImproving the orbital-free density functional theory description of covalent materialsEdge Electron GasThe Compressibility of Media under Extreme PressuresZur Theorie der KernmassenSeparable dual-space Gaussian pseudopotentialsThirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionalsIntroducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations
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