Density functional theory calculations using the finite element method

O Čertík; J Vackář; J Plešek

doi:10.3176/proc.2008.3.06

Density functional theory calculations using the finite element method

Proceedings of the Estonian Academy of Sciences ◽

10.3176/proc.2008.3.06 ◽

2008 ◽

Vol 57 (3) ◽

pp. 155 ◽

Cited By ~ 2

Author(s):

O Čertík ◽

J Vackář ◽

J Plešek

Keyword(s):

Finite Element Method ◽

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Density Functional Theory Calculations ◽

The Finite Element Method ◽

Functional Theory ◽

Element Method

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Accurate finite element method for atomic calculations based on density functional theory and Hartree–Fock method

Computer Physics Communications ◽

10.1016/j.cpc.2011.02.010 ◽

2011 ◽

Vol 182 (6) ◽

pp. 1245-1252 ◽

Cited By ~ 9

Author(s):

Taisuke Ozaki ◽

Masayuki Toyoda

Keyword(s):

Finite Element Method ◽

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Element Method

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Adaptive Finite Element Method for Solving the Exact Kohn−Sham Equation of Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct800350j ◽

2009 ◽

Vol 5 (4) ◽

pp. 937-948 ◽

Cited By ~ 30

Author(s):

Eric J. Bylaska ◽

Michael Holst ◽

John H. Weare

Keyword(s):

Finite Element Method ◽

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Adaptive Finite Element Method ◽

Adaptive Finite Element ◽

Functional Theory ◽

Sham Equation ◽

Element Method

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Finite Element Method in Density Functional Theory Electronic Structure Calculations

Advances in the Theory of Quantum Systems in Chemistry and Physics - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-94-007-2076-3_12 ◽

2011 ◽

pp. 199-217 ◽

Cited By ~ 2

Author(s):

Jiří Vackář ◽

Ondřej Čertík ◽

Robert Cimrman ◽

Matyáš Novák ◽

Ondřej Šipr ◽

...

Keyword(s):

Finite Element Method ◽

Density Functional Theory ◽

Finite Element ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Structure Calculations ◽

Element Method

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Electronic Structure Calculations for Antiferromagnetism of Cuprates Using SIWB Method for Anions in DV and a Density Functional Theory Confirming from Finite Element Method

Advances in Quantum Chemistry ◽

10.1016/bs.aiq.2014.07.001 ◽

2015 ◽

pp. 1-29 ◽

Cited By ~ 1

Author(s):

Kimichika Fukushima

Keyword(s):

Finite Element Method ◽

Density Functional Theory ◽

Finite Element ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Structure Calculations ◽

Element Method

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A density functional theory-based finite element method to study the vibrational characteristics of zigzag phosphorene nanotubes

Applied Physics A ◽

10.1007/s00339-017-0860-2 ◽

2017 ◽

Vol 123 (4) ◽

Cited By ~ 6

Author(s):

A. Shahnazari ◽

R. Ansari ◽

S. Rouhi

Keyword(s):

Finite Element Method ◽

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Functional Theory ◽

Vibrational Characteristics ◽

Element Method

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Finite Element approach for Density Functional Theory calculations on locally refined meshes

10.2172/928151 ◽

2007 ◽

Cited By ~ 1

Author(s):

J Fattebert ◽

R Hornung ◽

A Wissink

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Finite Element Approach ◽

Refined Meshes ◽

Element Approach ◽

Locally Refined Meshes

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Finite element approach for density functional theory calculations on locally-refined meshes

Journal of Computational Physics ◽

10.1016/j.jcp.2006.10.013 ◽

2007 ◽

Vol 223 (2) ◽

pp. 759-773 ◽

Cited By ~ 32

Author(s):

J.-L. Fattebert ◽

R.D. Hornung ◽

A.M. Wissink

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Finite Element Approach ◽

Refined Meshes ◽

Element Approach ◽

Locally Refined Meshes

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DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations

Computer Physics Communications ◽

10.1016/j.cpc.2019.07.016 ◽

2020 ◽

Vol 246 ◽

pp. 106853 ◽

Cited By ~ 13

Author(s):

Phani Motamarri ◽

Sambit Das ◽

Shiva Rudraraju ◽

Krishnendu Ghosh ◽

Denis Davydov ◽

...

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Large Scale ◽

Density Functional Theory Calculations ◽

Massively Parallel ◽

Adaptive Finite Element ◽

Finite Element Code ◽

Functional Theory

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Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization

Physical Review B ◽

10.1103/physrevb.90.115127 ◽

2014 ◽

Vol 90 (11) ◽

Cited By ~ 24

Author(s):

Phani Motamarri ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Large Scale ◽

Density Functional Theory Calculations ◽

Subspace Projection ◽

Finite Element Discretization ◽

Functional Theory ◽

Element Discretization ◽

Spectral Finite Element

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NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations

Journal of Computational Physics ◽

10.1016/j.jcp.2020.109364 ◽

2020 ◽

Vol 410 ◽

pp. 109364

Author(s):

İ. Temizer ◽

P. Motamarri ◽

V. Gavini

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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