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1、ThispageintentionallyleftblankABINITIOMOLECULARDYNAMICS:BASICTHEORYANDADVANCEDMETHODSAbinitiomoleculardynamicsrevolutionizedthefieldofrealisticcomputersimulationofcomplexmolecularsystemsandprocesses,includingchemicalreactions,byunifyingmoleculardynamics
2、andelectronicstructuretheory.Thisbookprovidesthefirstcoherentpresentationofthisrapidlygrowingfield,coveringavastrangeofmethodsandtheirapplications,frombasictheorytoadvancedmethods.Thisfascinatingtextforgraduatestudentsandresearcherscontainssystematicderi
3、vationsofvariousabinitiomoleculardynamicstechniquestoenablereaderstounderstandandassessthemeritsanddrawbacksofcommonlyusedmethods.ItalsodiscussesthespecialfeaturesofthewidelyusedCar–Parrinelloapproach,correctingvariousmisconceptionscurrentlyfoundinther
4、esearchliterature.Thebookcontainspseudo-codeandprogramlayoutfortypicalplanewaveelectronicstructurecodes,allowingnewcomerstothefieldtounderstandcommonlyusedprogrampackages,andenablingdeveloperstoimproveandaddnewfeaturesintheircode.DominikMarxisChairofThe
5、oreticalChemistryatRuhr-UniversitätBochum,Germany.Hismainareasofresearchareinstudyingthedynamicsandreactionsofcomplexmolecularmany-bodysystemsandthedevelopmentofnovelabinitiosimulationtechniques.JürgHutterisaProfessoratthePhysicalChemistryInstituteatth
6、eUniversityofZürichinSwitzerland,whereheresearchesproblemsintheoreticalchemistry,inparticular,methodsforlarge-scaledensityfunctionalcalculations.ABINITIOMOLECULARDYNAMICS:BASICTHEORYANDADVANCEDMETHODSDOMINIKMARXRuhr-UniversitätBochumandJÜRGHUTTERUniver
7、sityofZürichCAMBRIDGEUNIVERSITYPRESSCambridge,NewYork,Melbourne,Madrid,CapeTown,Singapore,SãoPauloCambridgeUniversityPressTheEdinburghBuilding,CambridgeCB28RU,UKPublishedintheUnitedStatesofAmericabyCambridgeUniversityPress,NewYorkwww.cambridge.orgInfor
8、mationonthistitle:www.cambridge.org/9780521898638©D.MarxandJ.Hutter2009Thispublicationisincopyright.Subjecttostatutoryexceptionandtotheprovisionofrelevantcollectivelicensingagreements,noreproductionofanypartmaytakeplacewithoutthewritten