第一性原理計(jì)算方法及其應(yīng)用報(bào)告人:11波粒二象性2薛定諤方程3多體問(wèn)題4Hartree方程5密度泛函理論（DFT）6第一性原理計(jì)算舉例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薛定諤方程Schr?dinger(1926)3薛定諤方程Schr?dinger(1926)Heisenberg(1926)3薛定諤方程Schr?dinger(1926)Heisenberg(1926)Dirac(1928)3多原子體系的薛定諤方程4多原子體系的薛定諤方程4多原子體系的薛定諤方程4多體問(wèn)題的復(fù)雜性5Hartree方程Hartree(1928)6Hartree方程Hartree(1928)6Hartree方程Hartree(1928)6Hartree方程Hartree(1928)6Hartree方程Hartree(1928)6Hartree方程Hartree(1928)6Hartree方程Hartree(1928)6密度泛函理論（DFT）WalterKohnetal:

Offeredaimportantmethodofcalculationin1964①粒子數(shù)密度函數(shù)是決定系統(tǒng)基態(tài)物理性質(zhì)的基本參量

②以基態(tài)密度為變量，將體系能量最小化之后就得到了基態(tài)能量Hohenberg-Kohn定理7

1998NobelPrizeinChemistrytoWalterKohn8Kohn-Sham方程9Kohn-Sham方程9Kohn-Sham方程9Kohn-Sham方程——Externalpotentialactingonelectrons9Kohn-Sham方程——Externalpotentialactingonelectrons9Kohn-Sham方程中對(duì)勢(shì)函數(shù)的處理10Kohn-Sham方程中對(duì)勢(shì)函數(shù)的處理贗勢(shì)近似10Kohn-Sham方程中對(duì)勢(shì)函數(shù)的處理贗勢(shì)近似10Kohn-Sham方程中對(duì)勢(shì)函數(shù)的處理贗勢(shì)近似10Kohn-Sham方程中對(duì)勢(shì)函數(shù)的處理贗勢(shì)近似LDA10Kohn-Sham方程中對(duì)勢(shì)函數(shù)的處理贗勢(shì)近似LDAGGA10解Kohn-Sham方程的流程圖.nin(r)n(r)=Σnat(r)求解φ、Vxc、Veff求解Kohn-Sham方程得到ψi由ψi構(gòu)造nout(r)比較nin與nout(r)計(jì)算總能EtotNoYesnin與nout混合原子計(jì)算精度控制NoYes輸出結(jié)果：Etot、ψi、n(r)Vxc、Veff、En(k)、N(E)11從原理上可以獲得任意精度第一性原理計(jì)算實(shí)例12第一性原理計(jì)算實(shí)例12Rakitin,A.,C.Papadopoulos,etal.(2003)."Carbonnanotubeself-doping:Calculationoftheholecarrierconcentration."PhysicalReviewB

67(3):4.13第一性原理計(jì)算實(shí)例EgapV.ZolyomiandJ.Kurti,PhysicalReviewB70,085403(2004).14NeverEnd……15NeverEnd……spinExternalFieldExcitedStatesTemperatureTime-dependentTransport15參考文獻(xiàn)[1]KohanoffJ2006ElectronicStructureCalculationsforSolidsandMolecules(Cambridge:CambridgeUniversityPress)[2]MartinRM2004ElectronicStructure(Cambridge:CambridgeUniversityPress)[3]OuyangM,HuangJL,CheungCLandLieberCM2001Science292702[4]ZolyomiVandKurti