A mathematical introduction to electronic structure theory: iterative solution of symmetric quasi-definite linear systems
Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically or...
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| Hauptverfasser: | , |
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Philadelphia
Society for Industrial and Applied Mathematics, SIAM
[2019]
|
| Schriftenreihe: | SIAM spotlights
4 |
| Schlagworte: | |
| Online-Zugang: | DE-91 DE-20 DE-706 DE-29 Volltext |
| Zusammenfassung: | Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. A Mathematical Introduction to Electronic Structure Theory begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree-Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn-Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy |
| Beschreibung: | 1 Online-Ressource (x, 127 Seiten) |
| ISBN: | 9781611975802 |
| DOI: | 10.1137/1.9781611975802 |
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| isbn | 9781611975802 |
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| spelling | Lin, Lin aut A mathematical introduction to electronic structure theory iterative solution of symmetric quasi-definite linear systems Lin Lin (University of California, Berkeley, California), Jianfeng Lu (Duke University, Durham, North Carolina) Philadelphia Society for Industrial and Applied Mathematics, SIAM [2019] 1 Online-Ressource (x, 127 Seiten) txt rdacontent c rdamedia cr rdacarrier SIAM spotlights [4] Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. A Mathematical Introduction to Electronic Structure Theory begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree-Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn-Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy Numerische Mathematik (DE-588)4042805-9 gnd rswk-swf Electronic structure Quantum mechanics Density functional theory Linear response theory Numerical methods MATHEMATICS / Numerical Analysis SCIENCE / Physics / Quantum Theory SCIENCE / Physics / Mathematical & Computational SCIENCE / Chemistry / Computational & Molecular Modeling Numerische Mathematik (DE-588)4042805-9 s DE-604 Lu, Jianfeng 1983- (DE-588)1031946993 aut Erscheint auch als Druck-Ausgabe 978-1-61197-579-6 SIAM spotlights 4 (DE-604)BV047082859 4 https://doi.org/10.1137/1.9781611975802 Verlag URL des Erstveröffentlichers Volltext |
| spellingShingle | Lin, Lin Lu, Jianfeng 1983- A mathematical introduction to electronic structure theory iterative solution of symmetric quasi-definite linear systems SIAM spotlights Numerische Mathematik (DE-588)4042805-9 gnd |
| subject_GND | (DE-588)4042805-9 |
| title | A mathematical introduction to electronic structure theory iterative solution of symmetric quasi-definite linear systems |
| title_auth | A mathematical introduction to electronic structure theory iterative solution of symmetric quasi-definite linear systems |
| title_exact_search | A mathematical introduction to electronic structure theory iterative solution of symmetric quasi-definite linear systems |
| title_full | A mathematical introduction to electronic structure theory iterative solution of symmetric quasi-definite linear systems Lin Lin (University of California, Berkeley, California), Jianfeng Lu (Duke University, Durham, North Carolina) |
| title_fullStr | A mathematical introduction to electronic structure theory iterative solution of symmetric quasi-definite linear systems Lin Lin (University of California, Berkeley, California), Jianfeng Lu (Duke University, Durham, North Carolina) |
| title_full_unstemmed | A mathematical introduction to electronic structure theory iterative solution of symmetric quasi-definite linear systems Lin Lin (University of California, Berkeley, California), Jianfeng Lu (Duke University, Durham, North Carolina) |
| title_short | A mathematical introduction to electronic structure theory |
| title_sort | a mathematical introduction to electronic structure theory iterative solution of symmetric quasi definite linear systems |
| title_sub | iterative solution of symmetric quasi-definite linear systems |
| topic | Numerische Mathematik (DE-588)4042805-9 gnd |
| topic_facet | Numerische Mathematik |
| url | https://doi.org/10.1137/1.9781611975802 |
| volume_link | (DE-604)BV047082859 |
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