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Ab initio molecular dynamics :basic ...

Hutter, Jürg.

Ab initio molecular dynamics :basic theory and advanced methods /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Ab initio molecular dynamics :Dominik Marx and Jürg Hutter.
其他題名:	basic theory and advanced methods /
作者:	Marx, Dominik.
其他作者:	Hutter, Jürg.
出版者:	Cambridge ;Cambridge University Press,2009.
面頁冊數:	x, 567 p. :ill. ;26 cm.
標題:	Molecular dynamicsComputer simulation.
電子資源:	http://www.loc.gov/catdir/enhancements/fy1007/2010286603-b.html
電子資源:	http://www.loc.gov/catdir/enhancements/fy1007/2010286603-d.html
電子資源:	http://www.loc.gov/catdir/enhancements/fy1007/2010286603-t.html
ISBN:	9780521898638 :

Ab initio molecular dynamics :basic theory and advanced methods /
Marx, Dominik.

Ab initio molecular dynamics :basic theory and advanced methods /Dominik Marx and Jürg Hutter. - Cambridge ;Cambridge University Press,2009. - x, 567 p. :ill. ;26 cm.

Includes bibliographical references (p. 419-549) and index.

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.

ISBN: 9780521898638 :NT$2337

LCCN: 2010286603

Nat. Bib. No.: GBA8B1871bnbSubjects--Topical Terms:

193884
Molecular dynamics
--Computer simulation.

LC Class. No.: QD461 / M392 2009

Dewey Class. No.: 541.394

National Agricultural Library Call No.: QD461 / .M287 2009

Ab initio molecular dynamics :basic theory and advanced methods /
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245 1 0 $a Ab initio molecular dynamics : $b basic theory and advanced methods / $c Dominik Marx and Jürg Hutter.
260 $a Cambridge ; $a New York : $b Cambridge University Press, $c 2009.
300 $a x, 567 p. : $b ill. ; $c 26 cm.
504 $a Includes bibliographical references (p. 419-549) and index.
505 0 $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.
650 0 $a Molecular dynamics $x Computer simulation. $3 193884
700 1 $a Hutter, Jürg. $3 466196
856 4 2 $3 Contributor biographical information $u http://www.loc.gov/catdir/enhancements/fy1007/2010286603-b.html
856 4 2 $3 Publisher description $u http://www.loc.gov/catdir/enhancements/fy1007/2010286603-d.html
856 4 1 $3 Table of contents only $u http://www.loc.gov/catdir/enhancements/fy1007/2010286603-t.html

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http://www.loc.gov/catdir/enhancements/fy1007/2010286603-b.html
http://www.loc.gov/catdir/enhancements/fy1007/2010286603-d.html
http://www.loc.gov/catdir/enhancements/fy1007/2010286603-t.html

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