计算材料科学暑期学校伊利诺伊香槟分校20056and basis generation.pptx

PseudopotentialsandBasisSetsSUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005Howtogenerateandtestthem

1s22s22p63s23p2corevalenceValencewavefunctionsmustbeorthogonaltothecorewavefunctionsAtomicSiCoreelectrons… highlylocalized verydepthenergy…arechemicallyinertSUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005Pseudopotentialidea

SiSUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005Cut-offradiiTRANSFERABILITYSOFTNESSRcShorterRc:harderpseudoLargerRc:softerpseudoBalancebetweensoftnessandtransferabilitycontrolledbyRc

The“atom”programSUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005“pseudopotentialgeneration”label#coreorbitals#valenceshellsxcflavorValenceconfigurationCutoffradiinl

Procedure(I)SUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005Runtheshellscript(pg.sh)Checkcontentsofnewdirectory(Si.tm2)Plotthepseudo-potentials/orbitals

Procedure(II)SUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005Pseudo-wavefunctionPseudopotentialLogarithmicderivativeRadialFourier-T

Procedure(III)SUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005

Radialchargedistribution:SUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005Compareall-electronwithpseudo-charge

Pseudopotentialtesting(I)SUMMERSCHOOLONCOMPUTATIONALMATERIALSSCIENCEUniversityofIllinoisatUrbana-Champaign,June13-23,2005Theall-electron(ae.sh)andpseudo-test(pt.sh)scripts:runscriptinputpseudopotentialtotest

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