Higher-order adaptive finite-element methods for orbital-free density functional theory
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Publication:2446907
DOI10.1016/J.JCP.2012.04.036zbMATH Open1284.65171arXiv1110.1280OpenAlexW1963908375MaRDI QIDQ2446907FDOQ2446907
Authors: P. Motamarri, Mrinal Iyer, V. Gavini, Jaroslaw Knap 
Publication date: 23 April 2014
Published in: Journal of Computational Physics (Search for Journal in Brave)
Abstract: In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable solution schemes by analyzing the solvability conditions of the discrete problem. We find that a staggered solution procedure where the potential fields are computed consistently for every trial electron-density is a robust solution procedure for higher-order finite-element discretizations. We next study the numerical convergence rates for various orders of finite-element approximations on benchmark problems. We obtain close to optimal convergence rates in our studies, although orbital-free density-functional theory is nonlinear in nature and some benchmark problems have Coulomb singular potential fields. We finally investigate the computational efficiency of various higher-order finite-element discretizations by measuring the CPU time for the solution of discrete equations on benchmark problems that include large Aluminum clusters. In these studies, we use mesh coarse-graining rates that are derived from error estimates and an a priori knowledge of the asymptotic solution of the far-field electronic fields. Our studies reveal a significant 100-1000 fold computational savings afforded by the use of higher-order finite-element discretization, alongside providing the desired chemical accuracy. We consider this study as a step towards developing a robust and computationally efficient discretization of electronic structure calculations using the finite-element basis.
Full work available at URL: https://arxiv.org/abs/1110.1280
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Cites Work
- GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
- The finite element methods for elliptic problems.
- Finite element approximations of nonlinear eigenvalue problems in quantum physics
- Bi-CGSTAB: A Fast and Smoothly Converging Variant of Bi-CG for the Solution of Nonsymmetric Linear Systems
- Title not available (Why is that?)
- A Transpose-Free Quasi-Minimal Residual Algorithm for Non-Hermitian Linear Systems
- A spectral element method for fluid dynamics: Laminar flow in a channel expansion
- Non-periodic finite-element formulation of orbital-free density functional theory
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Rational Chebyshev spectral methods for unbounded solutions on an infinite interval using polynomial-growth special basis functions
- Numerical approximations of a nonlinear eigenvalue problem and applications to a density functional model
- Numerical analysis of nonlinear eigenvalue problems
- Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
- Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
- Error estimation and adaptive meshing in strongly nonlinear dynamic problems
- Title not available (Why is that?)
- Thomas-fermi and related theories of atoms and molecules
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- An energy-minimizing mesh for the Schrödinger equation
- Finite-element methods in electronic-structure theory
- A discourse on the stability conditions for mixed finite element formulations
- Existence and convergence results for the Galerkin approximation of an electronic density functional
Cited In (16)
- Title not available (Why is that?)
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- Convergence stability and estimator in orbital free electronic structure calculation on a grid at finite temperature
- Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
- Higher-order finite-difference formulation of periodic orbital-free density functional theory
- Non-periodic finite-element formulation of orbital-free density functional theory
- Higher-order finite element methods for Kohn-Sham density functional theory
- Adaptive multigrid method for quantum eigenvalue problems
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Augmented Lagrangian formulation of orbital-free density functional theory
- Multigrid method for nonlinear eigenvalue problems based on Newton iteration
- Complex-valued derivative propagation method with adaptive moving grids for electronic nonadiabatic dynamics
- Finite Element Approximations in Orbital-Free Density Functional Theory
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- CONUNDrum: a program for orbital-free density functional theory calculations
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