Accurate frozen core approximation for all-electron density-functional theory

Victor Wen-zhe Yu; Jonathan Moussa; Volker Blum

doi:10.1063/5.0050296

Accurate frozen core approximation for all-electron density-functional theory

The Journal of Chemical Physics ◽

10.1063/5.0050296 ◽

2021 ◽

Vol 154 (22) ◽

pp. 224107

Author(s):

Victor Wen-zhe Yu ◽

Jonathan Moussa ◽

Volker Blum

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Core Approximation

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An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

The Journal of Chemical Physics ◽

10.1063/1.4799917 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164303 ◽

Cited By ~ 27

Author(s):

G. L. Gutsev ◽

C. W. Weatherford ◽

K. G. Belay ◽

B. R. Ramachandran ◽

P. Jena

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Structure And Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Singly Charged

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Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

Physical Review B ◽

10.1103/physrevb.82.161418 ◽

2010 ◽

Vol 82 (16) ◽

Cited By ~ 38

Author(s):

Paula Havu ◽

Volker Blum ◽

Ville Havu ◽

Patrick Rinke ◽

Matthias Scheffler

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Surface Reconstruction ◽

Density Functional ◽

Large Scale ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Scale Surface

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Hydroxyl Radical and Hydroxide Ion in Liquid Water: A Comparative Electron Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp044751p ◽

2005 ◽

Vol 109 (49) ◽

pp. 23605-23610 ◽

Cited By ~ 32

Author(s):

Peter Vassilev ◽

Manuel J. Louwerse ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Electron Density ◽

Liquid Water ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydroxide Ion ◽

Electron Density Functional Theory ◽

Comparative Electron

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Structures, stability, magnetic moments and growth strategies of the FenN (n = 1–7) clusters: All-electron density functional theory calculations

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2016.11.046 ◽

2017 ◽

Vol 187 ◽

pp. 54-59 ◽

Cited By ~ 32

Author(s):

Zhi Li ◽

Zhen Zhao

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Magnetic Moments ◽

Density Functional Theory Calculations ◽

Growth Strategies ◽

Functional Theory ◽

Electron Density Functional Theory

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Local-Scaling Many-Electron Density Functional Theory

New Methods in Quantum Theory ◽

10.1007/978-94-009-0227-5_18 ◽

1996 ◽

pp. 339-358

Author(s):

Eugene S. Kryachko

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Functional Theory ◽

Local Scaling ◽

Electron Density Functional Theory

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Electron density-functional theory and x-ray structure factors

Physical Review B ◽

10.1103/physrevb.35.7887 ◽

1987 ◽

Vol 35 (15) ◽

pp. 7887-7890 ◽

Cited By ~ 25

Author(s):

Mel Levy ◽

Jerome A. Goldstein

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Electron Density Functional Theory ◽

Structure Factors

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Non-local positron-electron density functional theory and the positron surface state

Journal of Physics F Metal Physics ◽

10.1088/0305-4608/18/12/002 ◽

1988 ◽

Vol 18 (12) ◽

pp. L277-L285 ◽

Cited By ~ 26

Author(s):

K O Jenson ◽

A B Walker

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Surface State ◽

Density Functional ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Non Local

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Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

Physical Review A ◽

10.1103/physreva.79.013201 ◽

2009 ◽

Vol 79 (1) ◽

Cited By ~ 29

Author(s):

Roberto Rivelino ◽

Thaciana Malaspina ◽

Eudes E. Fileti

Keyword(s):

Density Functional Theory ◽

Light Scattering ◽

Electron Density ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Structure Stability ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Depolarized Light Scattering

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HIGH-LEVEL QUANTUM-CHEMICAL CALCULATIONS OF AZOLES, PHOSPHOLS AND PHOSPHASOLS WITHIN THE FRAMEWORK OF ELECTRON DENSITY FUNCTIONAL THEORY

Scientific Papers Collection of the Angarsk State Technical University ◽

10.36629/2686-7788-2019-1-1-82-87 ◽

2019 ◽

Vol 1 (1) ◽

pp. 82-87

Author(s):

L. B Krivdin

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Density Functional ◽

Functional Theory ◽

Electron Density Functional Theory ◽

High Level

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Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements

Physical Review B ◽

10.1103/physrevb.104.085112 ◽

2021 ◽

Vol 104 (8) ◽

Author(s):

Nelson D. Rufus ◽

Bikash Kanungo ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Finite Elements ◽

Electron Density ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Enriched Finite Elements

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