大葉大學圖書館 |

Computer simulations of molecules and condensed matters[electronic resource] :from electronic structures to molecular dynamics /

紀錄類型:	書目-電子資源 : Monograph/item
杜威分類號:	530.4/10113
書名/作者:	Computer simulations of molecules and condensed matters : from electronic structures to molecular dynamics // Xinzheng Li, En-Ge Wang.
作者:	Li, Xinzheng,
其他作者:	Wang, En-Ge,
出版者:	Singapore : : World Scientific,, c2018.
面頁冊數:	1 online resource (280 p.) : : ill. (some col.)
標題:	Condensed matter - Computer simulation.
標題:	Molecular dynamics - Computer simulation.
標題:	Electronic books.
ISBN:	9789813230453
書目註:	Includes bibliographical references (p. 245-259) and index.
摘要、提要註:	"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."--
電子資源:	https://www.worldscientific.com/worldscibooks/10.1142/10718#t=toc

Computer simulations of molecules and condensed matters[electronic resource] :from electronic structures to molecular dynamics /
Li, Xinzheng,1978-

Computer simulations of molecules and condensed mattersfrom electronic structures to molecular dynamics /[electronic resource] :Xinzheng Li, En-Ge Wang. - 1st ed. - Singapore :World Scientific,c2018. - 1 online resource (280 p.) :ill. (some col.) - Peking University-World Scientific advance physics series,v. 32382-5960 ;. - Peking University-World Scientific advance physics series ;v. 3..

Includes bibliographical references (p. 245-259) and index.

"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."--

Electronic reproduction.
Singapore :
World Scientific,
[2017]

Mode of access: World Wide Web.

ISBN: 9789813230453Subjects--Topical Terms:

394281
Condensed matter
--Computer simulation.

LC Class. No.: QC173.457.C64 / L58 2018

Dewey Class. No.: 530.4/10113

Computer simulations of molecules and condensed matters[electronic resource] :from electronic structures to molecular dynamics /
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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."-- $c Provided by publisher.
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