新材料物性的第一性原理研究

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1、第26卷第3期中国科学院研究生院学报V01．26N0．320o9年5月Jo啪aloftlIeGr丑duatesch00l0ftheChineseAcademy0fScience8May2009Anldem：l002·l175(2oo9)o3-o426．06EXCERPToFDlSSERTATIoNPr0perties0fs0men0velmaterialsfr0mfirstprinciplesUZhen—Yu’YANGJin．L0ng(日№n如mI。，0rP^f&rmsmc，旷＆妇，lce口^，loZqo，f№，啦肛230o26，m)(Receivedl8Al20o8)UZY，YANG扎

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5、on0fDFTtothetimedependentre0naIldc0IIlbinati0n0fDFTtlldvn啪icmeaIl6eldtheory(DMFT)areal8oactivet叩ics．AUthesepmgressesmkeDFTr印plicabletoabIDad砌ge0fprDblem[．Based0ndifferentdiscretizationschemes，avariety0fnurnecalmetllodsareintroducedint0DFT，includingthem0demwaveletmeth0d，MeaJlwhile'thelinearscaling

6、alg0dthIIls0fDaregettingmature，whichmakesthe印plication0fDFrtolarge8ysteIIls，suchasbigbiolo舀calm01ecules，becomesp0ssible．In山isdissert砒ion，westudyavariety0fmateIialsthdifferentdimensi0ns，flmms0lid，su血ce，aJ1dnaI10tubet0nl0lecule．econcemedp唧ertiesincludege0nletry，electmnic8tmctuI．e，magIleticolder，pho

7、nondispeIsion，arIdmechanicalI℃sponse．2IIlOr霉；乏IIlicelectride：achemicalmaterialInelectdes，e1ectr0nitselfactsast}leani0n．hsdensityspreads0veracavityorcharInelrathertllaJ1being干E-m8il：zy1i@ll8tc．edu．cn第3期Uzhen-Yu，YANGJin-