Calculations for millions of atoms with density functional theory: linear scaling shows its potential

2009/11/18 by David R. Bowler, D. R. Bowler, Tsuyoshi Miyazaki +1 · 6 citations
Materials Science · Physics and Astronomy · #2D Materials and Applications #Machine Learning in Materials Science #Theoretical and Computational Physics #cond-mat.mtrl-sci

paper · pdf · doi:10.1088/0953-8984/22/7/074207

published as J. Phys.: Condens. Matter 22 (2010) 074207 · 11 pages, three figures, in press with J. Phys.:Condens. Matter

arxiv created 2009/11/18 · openalex publication_date 2010/02/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

Abstract

An overview of the CONQUEST linear scaling density functional theory (DFT) code is given, focusing particularly on the scaling behaviour on modern high-performance computing platforms. We demonstrate that essentially perfect linear scaling and weak parallel scaling (with fixed number of atoms per processor core) can be achieved, and that DFT calculations on millions of atoms are now possible.

Citations

• Basis Functions for Linear-Scaling First-Principles Calculations

Cited by

• Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
• Stress calculation in linear scaling DFT: convergence and dynamics
• Approximate multiplication of nearly sparse matrices with decay in a\n fully recursive distributed task-based parallel framework
• The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO3 perovskites
• Linear-scaling DFT + Uwith full local orbital optimization
• Daubechies wavelets for linear scaling density functional theory

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