Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
From MaRDI portal
Publication:2692436
DOI10.1016/j.cpc.2023.108658OpenAlexW4313888218MaRDI QIDQ2692436
Publication date: 21 March 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2023.108658
Cites Work
- Unnamed Item
- Unnamed Item
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- A Kohn-Sham equation solver based on hexahedral finite elements
- An \(h\)-adaptive finite element solver for the calculations of the electronic structures
- Variable order spherical harmonic expansion scheme for the radiative transport equation using finite elements
- Ab initio molecular simulations with numeric atom-centered orbitals
- Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- New algebraic formulation of density functional calculation
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- A multilevel correction adaptive finite element method for Kohn-Sham equation
- Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem
- Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Highly accurate calculation of the resonances in the Stark effect in hydrogen
- \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations
- DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
- Classical and enriched finite element formulations for Bloch-periodic boundary conditions
- Relativistic Density Functional Theory
- Electronic Structure
- DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
This page was built for publication: Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations