Real-space Finite-difference PAW Method for Large-scale Applications on Massively Parallel Computers PDF Download
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Author: Paul Ferdinand Baumeister
Publisher: Forschungszentrum Jülich
ISBN: 3893368361
Category :
Languages : en
Pages : 233
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Book Description
Author: Paul Ferdinand Baumeister
Publisher: Forschungszentrum Jülich
ISBN: 3893368361
Category :
Languages : en
Pages : 233
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Book Description
Author: Pierre-François Dutot
Publisher: Springer
ISBN: 3319436597
Category : Computers
Languages : en
Pages : 711
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Book Description
This book constitutes the refereed proceedings of the 22nd International Conference on Parallel and Distributed Computing, Euro-Par 2016, held in Grenoble, France, in August 2016. The 47 revised full papers presented together with 2 invited papers and one industrial paper were carefully reviewed and selected from 176 submissions. The papers are organized in 12 topical sections: Support Tools and Environments; Performance and Power Modeling, Prediction and Evaluation; Scheduling and Load Balancing; High Performance Architectures and Compilers; Parallel and Distributed Data Management and Analytics; Cluster and Cloud Computing; Distributed Systems and Algorithms; Parallel and Distributed Programming, Interfaces, Languages; Multicore and Manycore Parallelism; Theory and Algorithms for Parallel Computation and Networking; Parallel Numerical Methods and Applications; Accelerator Computing.
Author: Jan K. G. Dhont
Publisher: Forschungszentrum Jülich
ISBN: 3893368825
Category :
Languages : en
Pages : 155
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Book Description
Author: Martin Schlipf
Publisher: Forschungszentrum Jülich
ISBN: 3893368574
Category :
Languages : en
Pages : 193
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Book Description
Author: Benjamin Stadtmüller
Publisher: Forschungszentrum Jülich
ISBN: 389336871X
Category :
Languages : en
Pages : 213
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Book Description
Author: Robert Dietrich Frielinghaus
Publisher: Forschungszentrum Jülich
ISBN: 3893368671
Category :
Languages : en
Pages : 205
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Book Description
Author: Michael Gottschlich
Publisher: Forschungszentrum Jülich
ISBN: 3893368744
Category :
Languages : en
Pages : 185
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Book Description
Author: Daniel Schumacher
Publisher: Forschungszentrum Jülich
ISBN: 3893368558
Category :
Languages : en
Pages : 142
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Book Description
Author: David S. Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Category : Science
Languages : en
Pages : 252
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Book Description
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Author: David D. O'Regan
Publisher: Springer Science & Business Media
ISBN: 3642232388
Category : Technology & Engineering
Languages : en
Pages : 224
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Book Description
Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT' methods. The widely used DFT+U technique, in particular, involves the addition of explicit Coulomb repulsion terms to reproduce the physics of spatially-localised electronic subspaces. The magnitude of these corrective terms, measured by the famous Hubbard U parameter, has received much attention but less so for the projections used to delineate these subspaces. The dependence on the choice of these projections is studied in detail here and a method to overcome this ambiguity in DFT+U, by self-consistently determining the projections, is introduced. The author shows how nonorthogonal representations for electronic states may be used to construct these projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size. The use of nonorthogonal functions in the context of electronic structure calculations is extensively discussed and clarified, with new interpretations and results, and, on this topic, this work may serve as a reference for future workers in the field.
