HARES: An efficient method for first-principles electronic structure calculations of complex systems

DOI10.1016/S0010-4655(01)00152-7MaRDI QIDQ5944565zbMATH OpenOpenAlexWikidataFDO

Authors U. V. Waghmare, Hanchul Kim, I. J. Park, Normand Modine, P. Maragakis, Efthimios Kaxiras

Publication date 12 May 2002

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

Full work available at URL https://arxiv.org/abs/cond-mat/0006183

zbMATH Keywords

adaptive grid real-spaceblue bronzecrystalline solidsdensity functional theorymoleculesreal-space electronic structure methodzeolites

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45) Molecular physics (81V55) Many-body theory; quantum Hall effect (81V70)

Abstract: We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which we call HARES (for High-performance-fortran Adaptive grid Real-space Electronic Structure) aims at making the method widely applicable and efficient, using high performance Fortran on parallel architectures. The scaling of various parts of a HARES calculation is analyzed and compared to that of plane-wave based methods. The new developments that lead to enhanced performance, and their parallel implementation, are presented in detail. We illustrate the application of HARES to the study of elemental crystalline solids, molecules and complex crystalline materials, such as blue bronze and zeolites.

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Cites work

• A new approach to variable metric algorithms
• Conjugate Gradient Methods with Inexact Searches
• scientific article; zbMATH DE number 3490719 (Why is no real title available?)
• Matrix conditioning and nonlinear optimization
• Restart procedures for the conjugate gradient method

Cited in

(2)

• A massively-parallel electronic-structure calculations based on real-space density functional theory
• FIRST PRINCIPLE CALCULATION WITH INTERPOLATING SCALING FUNCTION ON ADAPTIVE GRIDDING

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