Computer simulations of molecules and condensed matters: from electronic structures to molecular dynamics
"This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecu...
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Singapore
World Scientific Publishing Company Pte Limited
2018
|
| Schriftenreihe: | Peking University-World Scientific advance physics series
|
| Schlagworte: | |
| Online-Zugang: | UBY01 Volltext |
| Zusammenfassung: | "This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research."-- |
| Beschreibung: | Includes bibliographical references (pages 245-259) and index Introduction to computer simulations of molecules and condensed matter -- Quantum chemistry methods and density-functional theory -- Pseudopotentials, full potential, and basis sets -- Many-body Green's function theory and the GW approximation -- Molecular dynamics -- Extension of molecular dynamics, enhanced sampling and the free-energy calculations -- Quantum nuclear effects |
| Beschreibung: | 1 online resource (280 pages) illustrations (some color) |
| ISBN: | 9789813230453 |
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| 520 | |a "This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research."-- | ||
| 650 | 4 | |a Condensed matter / Computer simulation | |
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Datensatz im Suchindex
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| author | Li, Xinzheng 1978- |
| author_facet | Li, Xinzheng 1978- |
| author_role | aut |
| author_sort | Li, Xinzheng 1978- |
| author_variant | x l xl |
| building | Verbundindex |
| bvnumber | BV046809914 |
| collection | ZDB-124-WOP |
| ctrlnum | (ZDB-124-WOP)00010718 (OCoLC)1045078300 (DE-599)BVBBV046809914 |
| dewey-full | 530.4/10113 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.4/10113 |
| dewey-search | 530.4/10113 |
| dewey-sort | 3530.4 510113 |
| dewey-tens | 530 - Physics |
| discipline | Physik |
| discipline_str_mv | Physik |
| format | Electronic eBook |
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| id | DE-604.BV046809914 |
| illustrated | Illustrated |
| index_date | 2024-07-03T14:58:41Z |
| indexdate | 2024-07-10T08:54:27Z |
| institution | BVB |
| isbn | 9789813230453 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-032218500 |
| oclc_num | 1045078300 |
| open_access_boolean | |
| owner | DE-706 |
| owner_facet | DE-706 |
| physical | 1 online resource (280 pages) illustrations (some color) |
| psigel | ZDB-124-WOP |
| publishDate | 2018 |
| publishDateSearch | 2018 |
| publishDateSort | 2018 |
| publisher | World Scientific Publishing Company Pte Limited |
| record_format | marc |
| series2 | Peking University-World Scientific advance physics series |
| spelling | Li, Xinzheng 1978- aut Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics Xinzheng Li, En-Ge Wang Singapore World Scientific Publishing Company Pte Limited 2018 1 online resource (280 pages) illustrations (some color) txt rdacontent c rdamedia cr rdacarrier Peking University-World Scientific advance physics series Includes bibliographical references (pages 245-259) and index Introduction to computer simulations of molecules and condensed matter -- Quantum chemistry methods and density-functional theory -- Pseudopotentials, full potential, and basis sets -- Many-body Green's function theory and the GW approximation -- Molecular dynamics -- Extension of molecular dynamics, enhanced sampling and the free-energy calculations -- Quantum nuclear effects "This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research."-- Condensed matter / Computer simulation Molecular dynamics / Computer simulation Electronic books Wang, En-Ge 1957- Sonstige oth Erscheint auch als Druck-Ausgabe 9789813230446 http://www.worldscientific.com/worldscibooks/10.1142/10718 Verlag URL des Erstveröffentlichers Volltext |
| spellingShingle | Li, Xinzheng 1978- Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics Condensed matter / Computer simulation Molecular dynamics / Computer simulation Electronic books |
| title | Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics |
| title_auth | Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics |
| title_exact_search | Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics |
| title_exact_search_txtP | Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics |
| title_full | Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics Xinzheng Li, En-Ge Wang |
| title_fullStr | Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics Xinzheng Li, En-Ge Wang |
| title_full_unstemmed | Computer simulations of molecules and condensed matters from electronic structures to molecular dynamics Xinzheng Li, En-Ge Wang |
| title_short | Computer simulations of molecules and condensed matters |
| title_sort | computer simulations of molecules and condensed matters from electronic structures to molecular dynamics |
| title_sub | from electronic structures to molecular dynamics |
| topic | Condensed matter / Computer simulation Molecular dynamics / Computer simulation Electronic books |
| topic_facet | Condensed matter / Computer simulation Molecular dynamics / Computer simulation Electronic books |
| url | http://www.worldscientific.com/worldscibooks/10.1142/10718 |
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