eschrig,the fundamentals of density functional theory(2ed)

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1、TheFundamentalsofDensityFunctionalTheory(revisedandextendedversion)H.EschrigInstituteforSolidStateandMaterialsResearchDresdenandUniversityofTechnologyDresdenPrefaceDensityfunctionalmethodsformthebasisofadiversifiedandveryactiveareaofpresentdayscomputationalatomi

2、c,molecular,solidstateandevennuclearphysics.Alargenumberofcomputationalphysicistsusethesemeth-odsmerelyasarecipe,notreflectingtoomuchupontheirlogicalbasis.Onealsoobserves,despiteoftheirtremendoussuccess,acertainreservationintheiracceptanceonthepartofthemoretheor

3、eticallyorientedresearchersintheabovementionedfields.Ontheotherhand,intheseventies(Thomas-Fermitheory)andintheeighties(Hohenberg-Kohntheory),densityfunc-tionalconceptsbecamesubjectsofmathematicalphysics.In1994anumberofactivitiestookplacetocelebratethethirtiethan

4、-niversaryofHohenberg-Kohn-Shamtheory.Itookthisanoccasiontogivelecturesondensityfunctionaltheorytoseniorstudentsandpostgraduatesinthewintertermof1994,particularlyfocusingonthelogicalbasisofthethe-ory.Preparingtheselectures,theimpressiongrewthat,althoughthereisa

5、wealthofmonographsandreviewsintheliteraturedevotedtodensityfunc-tionaltheory,thefocusisnearlyalwaysplaceduponextendingthepracticalapplicationsofthetheoryandonthedevelopmentofimprovedapproxima-tions.Thelogicalfoundationofthetheoryisfoundsomewhatscatteredintheexi

6、stingliterature,andisnotalwayssatisfactorilypresented.Thissitu-ationledtotheideatoprepareaprintedversionofthelecturenotes,whichresultedinthepresenttext.Itismyintentiontoprovideathoroughintroductiontothetheoreticalbasisofdensityfunctionalmethodsinaformwhichisbot

7、hrigorousandyetconcise.Itisaimednotonlyforthosewhoarealreadyoraregoingtobeactiveinthefield,butalsoforthosewhojustwanttogetadeeperinsightintothemeaningoftheresultsofpracticalcalculations,andlastbutnotleasttoprovidetheinterestedmathematicianwiththephysicist’sviewo

8、nthelogicalrootsofthetheory.Highvalueisputontheself-containmentofthetext,sothatitshouldbeaccessibletoanybodywhohasbeenthroughthestandardcourseinquantummechanics.6PrefaceThes