Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
From MaRDI portal
Abstract: We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing iterative techniques for solving the Kohn-Sham systems cannot be efficiently applied to solve the DKS systems. The key component of our method is a novel filtering step (F) which acts as a preconditioner in the framework of the locally optimal block preconditioned conjugate gradient (LOBPCG) method. The resulting method, dubbed the LOBPCG-F method, is able to compute the desired eigenvalues and eigenvectors in the positive energy band without computing any state in the negative energy band. The LOBPCG-F method introduces mild extra cost compared to the standard LOBPCG method and can be easily implemented. We demonstrate our method in the pseudopotential framework with a planewave basis set which naturally satisfies the kinetic balance prescription. Numerical results for Pt, Au, TlF, and BiSe indicate that the LOBPCG-F method is a robust and efficient method for investigating the relativistic effect in systems containing heavy elements.
Recommendations
- Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
- Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
- Rapid iterative method for electronic-structure eigenproblems using localised basis functions
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- Recent progress in relativistic electronic structure theory
Cites work
- scientific article; zbMATH DE number 719741 (Why is no real title available?)
- scientific article; zbMATH DE number 977809 (Why is no real title available?)
- scientific article; zbMATH DE number 2152895 (Why is no real title available?)
- A Jacobi--Davidson Iteration Method for Linear Eigenvalue Problems
- Analytical Mechanics for Relativity and Quantum Mechanics
- Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
- Complex shift and invert strategies for real matrices
- Electronic Structure
- Electronic structure calculations of solids using the WIEN2k package for material sciences
- Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems
- Iterative Procedures for Nonlinear Integral Equations
- Pole-based approximation of the Fermi-Dirac function
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- Spectral pollution and how to avoid it
- Thick-restart Lanczos method for electronic structure calculations
- Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
Cited in
(10)- Treecode-accelerated Green iteration for Kohn-Sham density functional theory
- Efficient methods for computing integrals in electronic structure calculations
- A spectral scheme for Kohn-Sham density functional theory of clusters
- Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
- Efficient algorithm to compute the Berry conductivity
- Optimized local basis set for Kohn-Sham density functional theory
- Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
- A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory
- Efficient algorithm for TD-Schrödinger equation and TD-Kohn-Sham equation
- An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
This page was built for publication: Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q347712)
