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MIRI(t) = FR, I = 1... NI, I RI(t) MI NI I FR I (r) RI ZIZJ ZI FR = - R + (r)R dr, I I I |RI - RJ| |RI - r| J ZI (r) n(r) 1 - + Ueff(, r) n(r) = nn(r), 2 Ueff(, r) RI n n Ueff(, r) ZI ZIZJ Ueff(, r) = UH(, r) + Uxc(, , r) - +, |RI - r| |RI - RJ| I Im0 m>m0 n>m0 in = n(s)cn - i cmdnm(s) + Vnmcm, m>m0 m>m0 ms dnm(s) m(r) dnm(s) = n(r) dr. s Vnm Vnm = n(r)V m(r)dr, V cn s n 1 n(r) = cn,keikr, k k cn,k n n cn,k n k V (s, t) ti (s(t) - si)2 V (s, t) = - Hi exp -, 2Wi2 ti




2.s(t) 1.0.0 40000 800Time, at. un.

s T = 2000K T = 3000K T = 3000K 2000K 3000K T = 3000K 5000K 0.Eg(T) 0.Error 0. 0. 0. 0. 0. 500 1000 1500 2000 2500 3000 3500 4000 4500 50T, K Eg(T ) Eg(T ) eV

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