电子结构计算程序中电子态密度的各种计算方式

[e-mail]2006622x1,TDOS2x2,LDOS2x3(s;p;d)21x1,TDOSN(²)=1NXnXk2BZ±(²¡²nk)(1)n²nkKohn-Sham[1]x2,LDOS[1]:NPR(²)=1NXnXk2BZAnk±(²¡²nk)(2)PRPRAnkAnk=Zr2PRjÃnk(r)j2dr(3)PRx3(s;p;d)1[1]Ank=Zr2PRlXm=¡ljhÃnk(r)jRnl(r)Slm(br)ij2dr(4)Slm(br)l=0;1;22Kohn-ShamÃi;k[2]N¹(²)=Xk!kXiF(²¡²i;k)jhÁ!¹k;¹j1e(r¡d¹)=!¹+1jÃi;kij2(5)F(²)F(²)=1p¼!exp(¡²=!)2(6)LorentzianF(²)=!¼1²2+!2(7)!kkÁ!¹k;¹1e(r¡d¹)=!¹+103LÄowdin[3]N´(²)=1NkXknjhÁL´jÃknij2±(²kn¡²)(8)jÁL´i=P´0[S¡1=2]´;´0jÁa´0iLÄowdinjÁa´0iS´;´0=hÁa´jÁa´0iKohn-Sham²knjÃkni2www.quantumchemistry.net[1]lev00:»lev/codes/lev00/index.html[2]A.L.daRosa,S.M.LeeandE.Penev,TheFHIMDToolkitUser'sManual,(2002).[3]M.CalandraandF.Mauri,cond-mat/0506082(2005).3www.quantumchemistry.net