DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
From MaRDI portal
Publication:2698744
DOI10.1016/j.cpc.2019.07.016OpenAlexW2966946570WikidataQ127405553 ScholiaQ127405553MaRDI QIDQ2698744
Sambit Das, D. Davydov, Phani Motamarri, Krishnendu Ghosh, Shiva Rudraraju, Vikram Gavini
Publication date: 25 April 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1903.10959
electronic structurereal-spacepseudopotentialab-initio molecular dynamicsall-electronionic forcesmixed-precision arithmeticspectral finite-elements
Related Items
Large scale \textit{ab-initio} simulations of dislocations, Treecode-accelerated Green iteration for Kohn-Sham density functional theory, CONUNDrum: a program for orbital-free density functional theory calculations, DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization, Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory, TTDFT: a GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations, Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations, The \textsc{deal.II} finite element library: design, features, and insights, Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods, NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations, On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation, An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory, A novel tetrahedral spectral element method for Kohn-Sham model
Uses Software
Cites Work
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- An \(h\)-adaptive finite element solver for the calculations of the electronic structures
- Optimization algorithm for the generation of ONCV pseudopotentials
- Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations
- \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
- Finite element approximations of nonlinear eigenvalue problems in quantum physics
- Ab initio molecular simulations with numeric atom-centered orbitals
- RESCU: a real space electronic structure method
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- On the limited memory BFGS method for large scale optimization
- Convergence and optimal complexity of adaptive finite element eigenvalue computations
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Non-periodic finite-element formulation of orbital-free density functional theory
- Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- The deal.II library, version 9.0
- A comparative study on methods for convergence acceleration of iterative vector sequences
- Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations
- A spectrum slicing method for the Kohn-Sham problem
- Error estimation and adaptive meshing in strongly nonlinear dynamic problems
- A generic interface for parallel cell-based finite element operator application
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
- On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation
- Algorithms and data structures for massively parallel generic adaptive finite element codes
- p4est: Scalable Algorithms for Parallel Adaptive Mesh Refinement on Forests of Octrees
- Classical and enriched finite element formulations for Bloch-periodic boundary conditions
- ScaLAPACK Users' Guide
- Adaptive Finite Element Approximations for Kohn--Sham Models
- A Class of Methods for Solving Nonlinear Simultaneous Equations
- Electronic Structure
- Iterative Procedures for Nonlinear Integral Equations
- An algorithm with guaranteed convergence for finding a zero of a function
