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 ◽

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics

Physical Review B ◽

10.1103/physrevb.92.014104 ◽

2015 ◽

Vol 92 (1) ◽

Author(s):

Sambit Das ◽

Mrinal Iyer ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Finite Element Discretization ◽

Functional Theory ◽

Element Discretization ◽

Space Formulation ◽

Download Full-text

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

Download Full-text

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 ◽

Download Full-text

Corrigendum to “Non-periodic finite-element formulation of orbital-free density functional theory” [Journal of the Mechanics and Physics of Solids 55 (2007) 669–696]

Journal of the Mechanics and Physics of Solids ◽

10.1016/j.jmps.2010.08.003 ◽

2010 ◽

Vol 58 (11) ◽

pp. 1834

Author(s):

Vikram Gavini ◽

Jaroslaw Knap ◽

Kaushik Bhattacharya ◽

Michael Ortiz

Keyword(s):

Density Functional Theory ◽

Finite Element ◽

Density Functional ◽

Finite Element Formulation ◽

Element Formulation ◽

Functional Theory ◽

Download Full-text

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

Journal of Computational Physics ◽

10.1016/j.jcp.2015.12.027 ◽

2016 ◽

Vol 307 ◽

pp. 634-652 ◽

Author(s):

Swarnava Ghosh ◽

Phanish Suryanarayana

Keyword(s):

Density Functional Theory ◽

Finite Difference ◽

Density Functional ◽

Higher Order ◽

Functional Theory ◽

Finite Difference Formulation ◽

Download Full-text

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

Download Full-text

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 ◽

Download Full-text