Electronic Structure电子结构(Richard M. Martin(理查德·M...

来自 : item.kongfz.com/book/30391351_ 发布时间：2021-03-25

内容简介: Thestudyoftheelectronicstructureofmaterialsisatamomentousstage,withtheemergenceofcomputationalmethodsandtheoreticalapproaches.Manypropertiesofmaterialscannowbedetermineddirectlyfromthefundamentalequationsfortheelectrons,providinginsightsintocriticalproblemsinphysics,chemistry,andmaterialsscience.Thisbookprovidesaunifiedexpositionofthebasictheoryandmethodsofelectronicstructure,togetherwithinstructiveexamplesofpracticalcomputationalmethodsandreal-worldapplications.Appropriateforbothgraduatestudentsandpractisingscientists,thisbookdescribestheapproachmostwidelyusedtoday,densityfunctionaltheory,withemphasisuponunderstandingtheideas,practicalmethodsandlimitations.Manyreferencesareprovidedtooriginalpapers,pertinentreviews,andwidelyavailablebooks.Includedineachchapterisashortlistofthemostrelevantreferencesandasetofexercisesthatrevealsalientpointsandchallengethereader. 作者简介: RichardMartinisProfessorofPhysicsattheUniversityofIllinoisatUrbana-Champaign.HeisarecipientoftheAlexandervonHumboldtSeniorScientistAward,andisafellowoftheAmericanPhysicalSociety(APS)andtheAmericanAssociationfortheAdvancementofScience.HehasservedonseveraleditorialboardsoftheAPS,includingPhysicalReviewandPhysicalReviewLetters,andReviewsofModernPhysicswherehewasassociateeditorforcondensedmattertheory. 目录: Preface

Acknowledgements

Notation

PartI.OverviewandBackgroundTopics:1.Introduction

2.Overview

3.Theoreticalbackground

4.Periodicsolidsandelectronbands

5.Uniformelectrongasandsimplemetals

PartII.DensityFunctionalTheory:6.Densityfunctionaltheory:foundations

7.TheKohn–Shamansatz

8.Functionalsforexchangeandcorrelation

9.SolvingtheKohn–Shamequations

PartIII.ImportantPreliminariesonAtoms:10.Electronicstructureofatoms

11.Pseudopotentials

PartIV.DeterminationofElectronicStructure,TheThreeBasicMethods:12.Planewavesandgrids:basics

13.Planewavesandgrids:fullcalculations

14.Localizedorbitals:tightbinding

15.Localizedorbitals:fullcalculations

16.Augmentedfunctions:APW,KKR,MTO

17.Augmentedfunctions:linearmethods

PartV.PredictingPropertiesofMatterfromElectronicStructure–RecentDevelopments:18.Quantummoleculardynamics(QMD)

19.Responsefunctions:photons,magnons…

20.Excitationspectraandopticalproperties

21.Wannierfunctions

22.Polarization,localizationandBerry\'sphases

23.LocalityandlinearscalingO(N)methods

24.Wheretofindmore

Appendixes

References

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