性原理计算及其应用.ppt

第一性原理计算方法及其应用,报告人:,1波粒二象性2薛定谔方程3多体问题4Hartree方程5密度泛函理论（DFT）6第一性原理计算举例7NeverEnd,1,波粒二象性,LouisdeBroglie(1924),LouisdeBroglie(1924),LouisdeBroglie(1924),2,波粒二象性,LouisdeBroglie(1924),LouisdeBroglie(1924),LouisdeBroglie(1924),2,波粒二象性,LouisdeBroglie(1924),LouisdeBroglie(1924),LouisdeBroglie(1924),2,波粒二象性,LouisdeBroglie(1924),M.Bron(1926),LouisdeBroglie(1924),LouisdeBroglie(1924),2,薛定谔方程,Schrdinger(1926),3,薛定谔方程,Schrdinger(1926),Heisenberg(1926),3,薛定谔方程,Schrdinger(1926),Heisenberg(1926),Dirac(1928),3,多原子体系的薛定谔方程,4,多原子体系的薛定谔方程,4,多原子体系的薛定谔方程,4,多体问题的复杂性,5,Hartree方程,Hartree(1928),6,Hartree方程,Hartree(1928),6,Hartree方程,Hartree(1928),6,Hartree方程,Hartree(1928),6,Hartree方程,Hartree(1928),6,Hartree方程,Hartree(1928),6,Hartree方程,Hartree(1928),6,密度泛函理论（DFT）,WalterKohnetal:Offeredaimportantmethodofcalculationin1964,粒子数密度函数是决定系统基态物理性质的基本参量以基态密度为变量，将体系能量最小化之后就得到了基态能量,Hohenberg-Kohn定理,7,1998NobelPrizeinChemistrytoWalterKohn,8,Kohn-Sham方程,9,Kohn-Sham方程,9,Kohn-Sham方程,9,Kohn-Sham方程,9,Kohn-Sham方程,Externalpotentialactingonelectrons,9,Kohn-Sham方程中对势函数的处理,10,Kohn-Sham方程中对势函数的处理,赝势近似,10,Kohn-Sham方程中对势函数的处理,赝势近似,10,Kohn-Sham方程中对势函数的处理,赝势近似,10,Kohn-Sham方程中对势函数的处理,赝势近似,LDA,10,Kohn-Sham方程中对势函数的处理,赝势近似,10,解Kohn-Sham方程的流程图,.,nin(r),n(r)=nat(r),求解、Vxc、Veff,求解Kohn-Sham方程得到i,由i构造nout(r),比较nin与nout(r),计算总能Etot,No,Yes,nin与nout混合,原子计算,精度控制,No,Yes,输出结果：Etot、i、n(r)Vxc、Veff、En(k)、N(E),11,从原理上可以获得任意精度,第一性原理计算实例,12,第一性原理计算实例,12,Rakitin,A.,C.Papadopoulos,etal.(2003).Carbonnanotubeself-doping:Calculationoftheholecarrierconcentration.PhysicalReviewB67(3):4.,13,第一性原理计算实例,Egap,V.ZolyomiandJ.Kurti,PhysicalReviewB70,085403(2004).,14,NeverEnd,15,NeverEnd,spin,ExternalField,ExcitedStates,Temperature,Time-dependent,Transport,15,参考文献,1KohanoffJ2006ElectronicStructureCalculationsforSolidsandMolecules(Cambridge:CambridgeUniversityPress)2MartinRM2004ElectronicStructure(Cambridge:CambridgeUniversityPress)3OuyangM,HuangJL,CheungCLandLieberCM2001Science2927024ZolyomiVandKurtiJ2004PhysicalReviewB700854035RakitinA,PapadopoulosCandXuJM2003Phys.Rev.B6703341,16,ThankYou!,