Optimization and Parallelization of Complex DFT Codes
Publikationen: Thesis / Studienabschlussarbeiten und Habilitationsschriften › Dissertation
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2012.
Publikationen: Thesis / Studienabschlussarbeiten und Habilitationsschriften › Dissertation
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TY - BOOK
T1 - Optimization and Parallelization of Complex DFT Codes
AU - Meisenbichler, Christian
N1 - no embargo
PY - 2012
Y1 - 2012
N2 - Density-functional theory (DFT) is one of the biggest fields in todays condensed-matter and materials science. It constitutes a precise and practical way to predict and interpret many material properties. DFT is a computational method to calculate the groundstate electron-density of systems like molecules and crystals. DFT is concerned with solving the Kohn-Sham equation. The DFT toolbox contains many codes, which differ mostly by the choice of the basis set on which the Kohn-Sham wave functions are represented. One of those is the LAPW ( linearized augmented plane-wave) basis set. This thesis presents a variety of implementations for the exciting code from the fields of numerical mathematics, user interfaces and general scientific software development. We examine possible optimizations, also within respect to enable the exciting code to run on parallel computer architectures. The presented optimizations involve the k-point parallelization, finding a better solver for the generalized eigenvalue problem, and convergence improving algorithms for the self consistent field loop. We introduce new input and output methods using XML which serves as the base for a new concept for the graphical user interface and results database exciting@web. Finally we discuss the necessary changes in the development process to allow for a better collaboration on the exciting code.
AB - Density-functional theory (DFT) is one of the biggest fields in todays condensed-matter and materials science. It constitutes a precise and practical way to predict and interpret many material properties. DFT is a computational method to calculate the groundstate electron-density of systems like molecules and crystals. DFT is concerned with solving the Kohn-Sham equation. The DFT toolbox contains many codes, which differ mostly by the choice of the basis set on which the Kohn-Sham wave functions are represented. One of those is the LAPW ( linearized augmented plane-wave) basis set. This thesis presents a variety of implementations for the exciting code from the fields of numerical mathematics, user interfaces and general scientific software development. We examine possible optimizations, also within respect to enable the exciting code to run on parallel computer architectures. The presented optimizations involve the k-point parallelization, finding a better solver for the generalized eigenvalue problem, and convergence improving algorithms for the self consistent field loop. We introduce new input and output methods using XML which serves as the base for a new concept for the graphical user interface and results database exciting@web. Finally we discuss the necessary changes in the development process to allow for a better collaboration on the exciting code.
KW - DFT
KW - Dichte-Functional Theorie
KW - LAPW
KW - linearized augmented plane wave
KW - parallelisierung
KW - XML
KW - Benutzerschnittstelle
KW - Wissenschaftliche Software-Entwicklung
KW - iterative eigenvector Löser
KW - Broyden mixing
KW - XML Datenbank
KW - XSLT
KW - refactoring
KW - Modularität
KW - ARPACK
KW - SMP
KW - exciting@web
KW - Scaling
KW - XForms
KW - ASE
KW - Software Tests
KW - DFT
KW - density-functional theory
KW - LAPW
KW - linearized augmented plane wave
KW - parallelization
KW - XML
KW - user interface
KW - scientific software development
KW - iterative eigenvector solver
KW - Broyden mixing
KW - XML Database
KW - XSLT
KW - refactoring
KW - modularity
KW - ARPACK
KW - SMP
KW - exciting@web
KW - Scaling
KW - XForms
KW - ASE
KW - Testing
M3 - Doctoral Thesis
ER -