Correlations in sequences of generalized eigenproblems arising in density functional theory

DOI10.1016/J.CPC.2012.03.006zbMATH Open1351.81018arXiv1108.2594OpenAlexW2004286430MaRDI QIDQ350730FDOQ350730

Authors: Edoardo Di Napoli, Stefan Blügel, Paolo Bientinesi 

Publication date: 12 December 2016

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density

r .In DFT-based simulations the solution is calculated through a chain of successive self-consistent cycles; in each cycle a series of coupled equations (Kohn-Sham) translates to a large number of generalized eigenvalue problems whose eigenpairs are the principal means for expressing r. A simulation ends when

r has converged to the solution within the required numerical accuracy. This usually happens after several cycles, resulting in a process calling for the solution of many sequences of eigenproblems. In this paper, the authors report evidence showing unexpected correlations between adjacent eigenproblems within each sequence. By investigating the numerical properties of the sequences of generalized eigenproblems it is shown that the eigenvectors undergo an "evolution" process. At the same time it is shown that the Hamiltonian matrices exhibit a similar evolution and manifest a specific pattern in the information they carry. Correlation between eigenproblems within a sequence is of capital importance: information extracted from the simulation at one step of the sequence could be used to compute the solution at the next step. Although they are not explored in this work, the implications could be manifold: from increasing the performance of material simulations, to the development of an improved iterative solver, to modifying the mathematical foundations of the DFT computational paradigm in use, thus opening the way to the investigation of new materials.

Full work available at URL: https://arxiv.org/abs/1108.2594

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zbMATH Keywords

FLAPWsequence of generalized eigenproblemsDensity Functional Theoryeigenproblem correlation

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08)

Cites Work

• LAPACK Users' Guide
• ScaLAPACK Users' Guide
• Thick-restart Lanczos method for large symmetric eigenvalue problems
• Title not available (Why is that?)
• A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• Block Krylov-Schur method for large symmetric eigenvalue problems

Cited In (4)

• More robust Chebyshev filtering for SCF iteration, with applications in real-space DFT
• Title not available (Why is that?)
• Block iterative eigensolvers for sequences of correlated eigenvalue problems
• Computing Petaflops over Terabytes of Data

Uses Software

• LAPACK
• ScaLAPACK
• WIEN2k
• FLEUR
• exciting
• Elk

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