Density functional theory calculations using the finite element method
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Publication:3404231
DOI10.3176/PROC.2008.3.06zbMATH Open1187.82004OpenAlexW1973160423MaRDI QIDQ3404231FDOQ3404231
Authors: Ondřej Čertík, Jiří Vackář, Jiří Plešek 
Publication date: 8 February 2010
Published in: Proceedings of the Estonian Academy of Sciences (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.3176/proc.2008.3.06
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Cited In (26)
- Density Functional Theories and Self-energy Approaches
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- Pseudospectral methods for density functional theory in bounded and unbounded domains
- Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
- Finite element calculations for systems with multiple Coulomb centers
- Using real space pseudopotentials for the electronic structure problem
- Ab initio calculations of structural and electronic properties of crystal solids in density functional and pseudopotential approach in momentum space: details and examples
- Non-periodic finite-element formulation of orbital-free density functional theory
- Self-consistent finite-difference electronic structure calculations
- Real-space density functional theory and time dependent density functional theory using finite/infinite element methods
- PEXSI-\(\Sigma\): a Green's function embedding method for Kohn-Sham density functional theory
- Numerical stability and efficiency of response property calculations in density functional theory
- Electronic structure calculations for inhomogeneous systems: Interfaces, surfaces, and nanocontacts
- Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method
- Pseudopotential for electronic structure calculations of uranium compounds
- Solving the Schrödinger equation on real-space grids and with random walks
- Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems
- Density functional calculation of many-electron systems in Cartesian coordinate grid
- Finite-element methods in electronic-structure theory
- Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
- Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations
- Meshfree implementation for the real-space electronic-structure calculation of crystalline solids
- Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
- Finite element approach for density functional theory calculations on locally-refined meshes
- Finite Element Approximations in Orbital-Free Density Functional Theory
- Numerical methods for electronic structure calculations of materials
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