Parallel eigensolvers in plane-wave Density Functional Theory

Abstract

We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how a recently proposed algorithm based on Chebyshev polynomials can scale into the tens of thousands of processors, outperforming block conjugate gradient algorithms for large computations.

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A Density Matrix-based Algorithm for Solving Eigenvalue Problems
• Parallel Self-Consistent-Field Calculations via Chebyshev-Filtered Subspace Acceleration
• A spectral scheme for Kohn-Sham density functional theory of clusters

Cited by in corpus (11)

• RESCU: a Real Space Electronic Structure Method
• SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
• Roadmap on Electronic Structure Codes in the Exascale Era
• Fast and Universal Kohn Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma
• Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations
• Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
• Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
• Stochastic and Mixed Density Functional Theory within the projector augmented wave formalism for the simulation of warm dense matter
• Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
• On-the-fly computation of frontal orbitals in density matrix expansions
• ChASE: Chebyshev Accelerated Subspace iteration Eigensolver for sequences of Hermitian eigenvalue problems