量子化学方法的开发及其在能源环境材料研究中的应用-赵焱.pdf

1、赵 焱 四川大学材料科学与工程学院武汉大学工业科学研究院1汇 报 内 容一量子化学方法的介绍1二量子化学方法的开发三能源环境材料研究中的应用案例2量子化学方法The fundamental laws necessary for the mathematical treatment of The fundamental laws necessary for the mathematical treatment of a large part of a large part of physics physics and and the whole of chemistrythe whole of

2、chemistry are thus completely known,and the difficulty are thus completely known,and the difficulty lies only in the fact that application of these laws leads to equations that are lies only in the fact that application of these laws leads to equations that are too too complex to be solvedcomplex to

3、 be solved.P.A.M.Dirac,1930P.A.M.Dirac,1930EnergyWavefunction 122 122+1The Hamiltonian in atomic units量子化学方法Wavefunction MethodsDensity Functional MethodsWalter Kohn for his development of the for his development of the density functional theorydensity functional theory John Pople for his developmen

4、t of for his development of computational methods in computational methods in quantum chemistry”quantum chemistry”1998 Nobel Prize WinnernHohenbergHohenberg and Kohn(1964)and Kohn(1964)nTotal energy is a functional of the electron density Total energy is a functional of the electron density E E nThe

5、 exact density minimizes The exact density minimizes E E nKohn-Sham Equation(1965)Kohn-Sham Equation(1965)21()(,;)()()2extxciiidrrrrrrr1MextZ rR2()()occjjrrnExact ExchangeExact Exchange*HF*1|ijjijiid 121221211rrrrrrrrrBecke,Phys.Rev.A,1988,38,3098 他引：他引：58641=4/3()4/3()2()1+6sinh1()()=()4/3()=32 34

6、1/3=0.0042a0,ax和ac通过线性最小二乘法拟合56 AEs，42 IPs，8 PAs，10 TAEsBecke,JCP,1993,98,5648,他引：他引：93040 7量子化学数据库非共价作用非共价作用Benchmark Databases for Nonbonded Interactions and Their Use to Test Density Functional Theory,JCTC,2005,1,415他引：他引：971Computational Characterization And Modeling of Buckyball Tweezers:Densit