Ab initio molecular dynamics: basic theory and advanced methods
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing...
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Cambridge
Cambridge University Press
2009
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| Schlagworte: | |
| Online-Zugang: | BSB01 FHN01 UER01 Volltext |
| Zusammenfassung: | Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code |
| Beschreibung: | Online publication date: January 2010 |
| Beschreibung: | 1 Online-Ressource (x, 567 Seiten) |
| ISBN: | 9780511609633 |
| DOI: | 10.1017/CBO9780511609633 |
Internformat
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| 500 | |a Online publication date: January 2010 | ||
| 505 | 8 | |a Setting the stage : why ab initio molecular dynamics? -- Getting started : unifying MD and electronic structure -- Implementation : using the plane wave basis set -- Atoms with plane waves : accurate pseudopotentials -- Beyond standard ab initio molecular dynamics -- Beyond norm-conserving pseudopotentials -- Computing properties -- Parallel computing -- From materials to biomolecules -- Properties from ab initio simulations | |
| 520 | |a Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code | ||
| 650 | 4 | |a Molecular dynamics / Computer simulation | |
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Datensatz im Suchindex
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|---|---|
| any_adam_object | |
| author | Marx, Dominik 1963- |
| author_GND | (DE-588)143176307 (DE-588)1079176608 |
| author_facet | Marx, Dominik 1963- |
| author_role | aut |
| author_sort | Marx, Dominik 1963- |
| author_variant | d m dm |
| building | Verbundindex |
| bvnumber | BV043942976 |
| classification_rvk | VC 6250 VC 6300 UM 3110 |
| collection | ZDB-20-CBO |
| contents | Setting the stage : why ab initio molecular dynamics? -- Getting started : unifying MD and electronic structure -- Implementation : using the plane wave basis set -- Atoms with plane waves : accurate pseudopotentials -- Beyond standard ab initio molecular dynamics -- Beyond norm-conserving pseudopotentials -- Computing properties -- Parallel computing -- From materials to biomolecules -- Properties from ab initio simulations |
| ctrlnum | (ZDB-20-CBO)CR9780511609633 (OCoLC)838263715 (DE-599)BVBBV043942976 |
| dewey-full | 541.394 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.394 |
| dewey-search | 541.394 |
| dewey-sort | 3541.394 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik |
| doi_str_mv | 10.1017/CBO9780511609633 |
| format | Electronic eBook |
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| id | DE-604.BV043942976 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:39:18Z |
| institution | BVB |
| isbn | 9780511609633 |
| language | English |
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| spelling | Marx, Dominik 1963- Verfasser (DE-588)143176307 aut Ab initio molecular dynamics basic theory and advanced methods Dominik Marx and Jürg Hutter Cambridge Cambridge University Press 2009 1 Online-Ressource (x, 567 Seiten) txt rdacontent c rdamedia cr rdacarrier Online publication date: January 2010 Setting the stage : why ab initio molecular dynamics? -- Getting started : unifying MD and electronic structure -- Implementation : using the plane wave basis set -- Atoms with plane waves : accurate pseudopotentials -- Beyond standard ab initio molecular dynamics -- Beyond norm-conserving pseudopotentials -- Computing properties -- Parallel computing -- From materials to biomolecules -- Properties from ab initio simulations Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code Molecular dynamics / Computer simulation Molekulardynamik (DE-588)4170370-4 gnd rswk-swf Ab-initio-Rechnung (DE-588)4141062-2 gnd rswk-swf Molekulardynamik (DE-588)4170370-4 s Ab-initio-Rechnung (DE-588)4141062-2 s 1\p DE-604 Hutter, Jürg 1961- Sonstige (DE-588)1079176608 oth Erscheint auch als Druck-Ausgabe, Hardcover 978-0-521-89863-8 Erscheint auch als Druck-Ausgabe, Paperback 978-1-107-66353-4 https://doi.org/10.1017/CBO9780511609633 Verlag URL des Erstveröffentlichers Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Marx, Dominik 1963- Ab initio molecular dynamics basic theory and advanced methods Setting the stage : why ab initio molecular dynamics? -- Getting started : unifying MD and electronic structure -- Implementation : using the plane wave basis set -- Atoms with plane waves : accurate pseudopotentials -- Beyond standard ab initio molecular dynamics -- Beyond norm-conserving pseudopotentials -- Computing properties -- Parallel computing -- From materials to biomolecules -- Properties from ab initio simulations Molecular dynamics / Computer simulation Molekulardynamik (DE-588)4170370-4 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd |
| subject_GND | (DE-588)4170370-4 (DE-588)4141062-2 |
| title | Ab initio molecular dynamics basic theory and advanced methods |
| title_auth | Ab initio molecular dynamics basic theory and advanced methods |
| title_exact_search | Ab initio molecular dynamics basic theory and advanced methods |
| title_full | Ab initio molecular dynamics basic theory and advanced methods Dominik Marx and Jürg Hutter |
| title_fullStr | Ab initio molecular dynamics basic theory and advanced methods Dominik Marx and Jürg Hutter |
| title_full_unstemmed | Ab initio molecular dynamics basic theory and advanced methods Dominik Marx and Jürg Hutter |
| title_short | Ab initio molecular dynamics |
| title_sort | ab initio molecular dynamics basic theory and advanced methods |
| title_sub | basic theory and advanced methods |
| topic | Molecular dynamics / Computer simulation Molekulardynamik (DE-588)4170370-4 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd |
| topic_facet | Molecular dynamics / Computer simulation Molekulardynamik Ab-initio-Rechnung |
| url | https://doi.org/10.1017/CBO9780511609633 |
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