Higher-order adaptive finite-element methods for Kohn–Sham density functional theory

Journal of Computational Physics ◽

10.1016/j.jcp.2013.06.042 ◽

2013 ◽

Vol 253 ◽

pp. 308-343 ◽

Author(s):

P. Motamarri ◽

M.R. Nowak ◽

K. Leiter ◽

J. Knap ◽

V. Gavini

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Finite Element Methods ◽

Density Functional ◽

Higher Order ◽

Adaptive Finite Element ◽

Adaptive Finite Element Methods ◽

Functional Theory

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Higher-order adaptive finite-element methods for orbital-free density functional theory

Journal of Computational Physics ◽

10.1016/j.jcp.2012.04.036 ◽

2012 ◽

Vol 231 (20) ◽

pp. 6596-6621 ◽

Author(s):

Phani Motamarri ◽

Mrinal Iyer ◽

Jaroslaw Knap ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Finite Element Methods ◽

Density Functional ◽

Higher Order ◽

Adaptive Finite Element ◽

Adaptive Finite Element Methods ◽

Functional Theory ◽

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Real time time-dependent density functional theory using higher order finite-element methods

Physical Review B ◽

10.1103/physrevb.100.115148 ◽

2019 ◽

Vol 100 (11) ◽

Author(s):

Bikash Kanungo ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Real Time ◽

Finite Element Methods ◽

Density Functional ◽

Higher Order ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn–Sham density functional theory based on higher-order finite element methods

Computer Methods in Applied Mechanics and Engineering ◽

10.1016/j.cma.2021.114094 ◽

2021 ◽

Vol 386 ◽

pp. 114094

Author(s):

İ. Temizer

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Finite Element Methods ◽

Density Functional ◽

Three Dimensional ◽

Higher Order ◽

Functional Theory ◽

Pseudopotential Calculations

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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 ◽

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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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 ◽

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 ◽

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Convergence and Optimality of Higher-Order Adaptive Finite Element Methods for Eigenvalue Clusters

SIAM Journal on Numerical Analysis ◽

10.1137/15m1036877 ◽

2016 ◽

Vol 54 (4) ◽

pp. 2379-2388 ◽

Author(s):

Andrea Bonito ◽

Alan Demlow

Keyword(s):

Finite Element ◽

Finite Element Methods ◽

Higher Order ◽

Adaptive Finite Element ◽

Adaptive Finite Element Methods ◽

Convergence And Optimality

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Matrix-Free Locally Adaptive Finite Element Solution of Density-Functional Theory With Nonorthogonal Orbitals and Multigrid Preconditioning

physica status solidi (b) ◽

10.1002/pssb.201800069 ◽

2018 ◽

Vol 255 (9) ◽

pp. 1800069 ◽

Author(s):

Denis Davydov ◽

Timo Heister ◽

Martin Kronbichler ◽

Paul Steinmann

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Finite Element Solution ◽

Adaptive Finite Element ◽

Element Solution ◽

Functional Theory ◽

Locally Adaptive ◽

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Adaptive Finite Element Methods for Parabolic Partial Differential Equations.

10.21236/ada131824 ◽

1983 ◽

Author(s):

Joseph E. Flaherty ◽

J. Michael Coyle ◽

Raymond Ludwig ◽

Stephen F. Davis

Keyword(s):

Finite Element ◽

Partial Differential Equations ◽

Differential Equations ◽

Finite Element Methods ◽

Parabolic Partial Differential Equations ◽

Adaptive Finite Element ◽

Adaptive Finite Element Methods ◽

Partial Differential

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Adaptive finite element methods in geodynamics

International Journal of Numerical Methods for Heat &amp Fluid Flow ◽

10.1108/09615530810899079 ◽

2008 ◽

Vol 18 (7/8) ◽

pp. 1015-1035 ◽

Author(s):

D.R. Davies ◽

J.H. Davies ◽

O. Hassan ◽

K. Morgan ◽

P. Nithiarasu

Keyword(s):

Finite Element ◽

Finite Element Methods ◽

Adaptive Finite Element ◽

Adaptive Finite Element Methods

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Weak-Duality Based Adaptive Finite Element Methods for PDE-Constrained Optimization with Pointwise Gradient STATE-Constratints

Journal of Computational Mathematics ◽

10.4208/jcm.1109-m3522 ◽

2012 ◽

Vol 30 (2) ◽

pp. 101-123 ◽

Author(s):

M. Hintermuller

Keyword(s):

Finite Element ◽

Constrained Optimization ◽

Finite Element Methods ◽

Weak Duality ◽

Adaptive Finite Element ◽

Adaptive Finite Element Methods ◽

Pde Constrained Optimization

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