minimizationsite

PHYS741:PrinciplesofDensityFunctionalTheoryCredits:3CourseWebSite:http://www.
physics.
metu.
edu.
tr/hande/teaching.
htmlGrading:—Homework(50%):5or6homeworkassignments—Oralexam(20%):Mid-semester—Writtenexam(20%):Attheendofthesemester—Termpaper(10%):Attheendofthesemester(subjectsareannouncedonthecourseWebsite)Termpaper:Thetermpaperwillbealiteraturesurveyofatleast10pages,thesubjectofwhichistobechosenbythestudentsfromthelistprovidedontheWebsite.
Thepa-perMUSTbewritteninthestudents'ownwords,i.
e.
NOCOPYANDPASTE;otherwisepointswillbetakenaway.
Thepapermustbeacoherenttreatmentofthesubjectinvolvingnotonebutseveralreferences,properlycited.
Suggestionswillbeprovidedbytheinstructoruponthestudents'request.
Thestudentsmaychoosetheirsubjectsthreeweeks–amonthintothesemester.
Lectures:3-hourlectureThursdays13:40-16:30intheSeminarroom.
Textbooks:–MethodsofElectronicStructureCalculations,MichealSpringborg–ElectronicStructure:BasicTheoryandPracticalMethods,RichardMartin–Density-functionaltheoryofatomsandmolecules,RobertParrandWeitaoYangOtherreferences:—ABird'sEyeViewofDensity-FunctionalTheory,KlausCapelle,arxiv:cond-mat/0211443—Iterativeminimizationtechniquesforabinitiototal-energycalculations:moleculardynam-icsandconjugategradients,MichaelC.
Payneetal.
,RevModPhys,64,1045(1992)—TheABCofDFT,KieronBurke,http://dft.
rutgers.
edu/kieron/beta—Pseudopotentialmethodsincondensedmatterapplications,WarrenPickett,CompPhysRep,9,115-197(1989)—VariouspaperstobeassignedduringclassTopicstobeCovered:1.
Preliminarytopics:variationalprinciple,solidstateconcepts,themany-bodyHamiltonian,Born-Oppenheimerapproximation2.
TheHartree-Fockapproach3.
Hamiltonianintermsofdensity,Hohenberg-Kohntheorems,Kohn-Shamformalism4.
Exchangeandcorrelations:LDAandGGAapproximations5.
Pseudopotentials26.
Plane-waveformalism7.
Tricksforself-consistentsolutionoftheKohn-Shamsystem:mixinganddiagonalizationtechniques8.
Forces,stressandtheHellman-Feynmantheorem9.
Howtodealwiththeions:Ewaldsum10.
PracticalmattersandapplicationofDFTwithexamples,PWSCF11.
Speacializedtopics(timepermitting)–Car-Parrinellomoleculardynamics–Exchange-correlationfunctionals–Densityfunctionalperturbationtheory–BeyondDFT:TDDFT,GW,chemicalmethodsPractice:Therewillbetwocomputer-relatedexercisesinthiscourse:1.
ADFTcodethatwewilldevelopfromscratchusingOctveorMatlab.
WewillholdasmallintroductorytutorialonOctaveinthebeginningofthecourseforthosewhoarenotfamiliarwiththis.
Thiswillbedoneafter-hours.
2.
Anopen-sourceDFTcodethatwewillusefrequently—Quantum-Espresso.
Wewilldesignateafewofourlecturehoursasexerciseinthiscodetohighlightsomeideasandwewillalsouseitforhomeworkassignments.
Thingsyouwillneed:Youwillneedsomehardware/softwareitemswhiledoingthehome-workand/orparticipatingintheclass:1.
Acomputer(preferablylaptop)whichhasLinux(IsuggestUbuntu,butanydistroisOK.
).
Inordertoparticipateinthetutorialsetc,youwilloccasionallyneedtobringinyourlaptop.
2.
Quantum-Espressov.
5.
0(http://www.
quantum-espresso.
org/),compiledonyourcom-puterintheserialmode.
3.
XCrySDen(X-windowcrystallinestructurresanddensities)visualizationprogramv.
1.
5.
53(http://www.
xcrysden.
org/).
Youneedthesemisharedversion.
Thisisjustadownload—noinstallationnecessary.
4.
SometimeslinuxdistributionsdonotcomewithOctave.
IfyouareusingUbuntu,afteryouhaveinstalledit,installalsothelatestversionofOctave.