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### Addressing XAS and RIXS features

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====== Mismatches of self-calculated MnO XAS and that in the paper PRB 85, 165113 (2012) ====== ;;# asked by [[mailto:yaqian.guo@tmm.tu-darmstadt.de|Yaqian Guo]] (2020/07/19 16:13) ;;# == == <WRAP center box 100%> Hello, I tried to reproduce the XAS calculation for MnO by referring to the tutorial of NiO Ligand field calculation of XAS and the paper PRB 85, 165113 (2012). However there are mismatches between the MnO XAS calculated by me and the MnO XAS in the paper. I would like to ask the reasons for that. Below is the details of the code I used to calculate MnO XAS: -------- Verbosity(0) NF=26 NB=0 IndexDn_2p={ 0, 2, 4} IndexUp_2p={ 1, 3, 5} IndexDn_3d={ 6, 8,10,12,14} IndexUp_3d={ 7, 9,11,13,15} IndexDn_Ld={16,18,20,22,24} IndexUp_Ld={17,19,21,23,25} Oppldots_3d=NewOperator("ldots",NF, IndexUp_3d, IndexDn_3d) OppSz_3d =NewOperator("Sz" ,NF, IndexUp_3d, IndexDn_3d) OppLz_3d =NewOperator("Lz" ,NF, IndexUp_3d, IndexDn_3d) OppNUp_2p = NewOperator("Number", NF, IndexUp_2p, IndexUp_2p, {1,1,1}) OppNDn_2p = NewOperator("Number", NF, IndexDn_2p, IndexDn_2p, {1,1,1}) OppN_2p = OppNUp_2p + OppNDn_2p OppNUp_3d = NewOperator("Number", NF, IndexUp_3d, IndexUp_3d, {1,1,1,1,1}) OppNDn_3d = NewOperator("Number", NF, IndexDn_3d, IndexDn_3d, {1,1,1,1,1}) OppN_3d = OppNUp_3d + OppNDn_3d OppNUp_Ld = NewOperator("Number", NF, IndexUp_Ld, IndexUp_Ld, {1,1,1,1,1}) OppNDn_Ld = NewOperator("Number", NF, IndexDn_Ld, IndexDn_Ld, {1,1,1,1,1}) OppN_Ld = OppNUp_Ld + OppNDn_Ld OppF0_3d =NewOperator("U", NF, IndexUp_3d, IndexDn_3d, {1,0,0}) OppF2_3d =NewOperator("U", NF, IndexUp_3d, IndexDn_3d, {0,1,0}) OppF4_3d =NewOperator("U", NF, IndexUp_3d, IndexDn_3d, {0,0,1}) Akm = PotentialExpandedOnClm("Oh", 2, {0.6,-0.4}) OpptenDq_3d = NewOperator("CF", NF, IndexUp_3d, IndexDn_3d, Akm) OpptenDq_Ld = NewOperator("CF", NF, IndexUp_Ld, IndexDn_Ld, Akm) Akm = PotentialExpandedOnClm("Oh", 2, {1,0}) OppVeg = NewOperator("CF", NF, IndexUp_3d, IndexDn_3d, IndexUp_Ld, IndexDn_Ld,Akm) + NewOperator("CF", NF, IndexUp_Ld, IndexDn_Ld, IndexUp_3d, IndexDn_3d, Akm) Akm = PotentialExpandedOnClm("Oh", 2, {0,1}) OppVt2g = NewOperator("CF", NF, IndexUp_3d, IndexDn_3d, IndexUp_Ld, IndexDn_Ld,Akm) + NewOperator("CF", NF, IndexUp_Ld, IndexDn_Ld, IndexUp_3d, IndexDn_3d, Akm) Oppcldots= NewOperator("ldots", NF, IndexUp_2p, IndexDn_2p) OppUpdF0 = NewOperator("U", NF, IndexUp_2p, IndexDn_2p, IndexUp_3d, IndexDn_3d, {1,0}, {0,0}) OppUpdF2 = NewOperator("U", NF, IndexUp_2p, IndexDn_2p, IndexUp_3d, IndexDn_3d, {0,1}, {0,0}) OppUpdG1 = NewOperator("U", NF, IndexUp_2p, IndexDn_2p, IndexUp_3d, IndexDn_3d, {0,0}, {1,0}) OppUpdG3 = NewOperator("U", NF, IndexUp_2p, IndexDn_2p, IndexUp_3d, IndexDn_3d, {0,0}, {0,1}) t=math.sqrt(1/2) Akm = {{1,-1,t},{1, 1,-t}} TXASx = NewOperator("CF", NF, IndexUp_3d, IndexDn_3d, IndexUp_2p, IndexDn_2p, Akm) Akm = {{1,-1,t*I},{1, 1,t*I}} TXASy = NewOperator("CF", NF, IndexUp_3d, IndexDn_3d, IndexUp_2p, IndexDn_2p, Akm) Akm = {{1,0,1}} TXASz = NewOperator("CF", NF, IndexUp_3d, IndexDn_3d, IndexUp_2p, IndexDn_2p, Akm) TXASr = t*(TXASx - I * TXASy) TXASl =-t*(TXASx + I * TXASy) nd = 5 Udd = 5.5 Upd = 7.2 Delta = 8.0 F2dd = 9.35 F4dd = 5.78 F2pd = 5.29 G1pd = 3.77 G3pd = 2.14 tenDq = 0.67 tenDqL = 1.44 Veg = 1.92 Vt2g = 1.15 zeta_3d = 0.04 zeta_2p = 6.85 Bz = 0.000001 Hz = 0.120 ed = (10*Delta-nd*(19+nd)*Udd/2)/(10+nd) eL = nd*((1+nd)*Udd/2-Delta)/(10+nd) epfinal = (10*Delta + (1+nd)*(nd*Udd/2-(10+nd)*Upd)) / (16+nd) edfinal = (10*Delta - nd*(31+nd)*Udd/2-90*Upd) / (16+nd) eLfinal = ((1+nd)*(nd*Udd/2+6*Upd) - (6+nd)*Delta) / (16+nd) F0dd = Udd + (F2dd+F4dd) * 2/63 F0pd = Upd + (1/15)*G1pd + (3/70)*G3pd Hamiltonian = F0dd*OppF0_3d + F2dd*OppF2_3d + F4dd*OppF4_3d + zeta_3d*Oppldots_3d + Bz*(2*OppSz_3d + OppLz_3d) + Hz * OppSz_3d + tenDq*OpptenDq_3d + tenDqL*OpptenDq_Ld + Veg * OppVeg + Vt2g * OppVt2g + ed * OppN_3d + eL * OppN_Ld XASHamiltonian = F0dd*OppF0_3d + F2dd*OppF2_3d + F4dd*OppF4_3d + zeta_3d*Oppldots_3d + Bz*(2*OppSz_3d + OppLz_3d)+ Hz * OppSz_3d + tenDq*OpptenDq_3d + tenDqL*OpptenDq_Ld + Veg * OppVeg + Vt2g * OppVt2g + edfinal * OppN_3d + eLfinal * OppN_Ld + epfinal * OppN_2p + zeta_2p * Oppcldots + F0pd * OppUpdF0 + F2pd * OppUpdF2 + G1pd * OppUpdG1 + G3pd * OppUpdG3 Npsi=3 StartRestrictions = {NF, NB, {"000000 1111111111 0000000000",5,5}, {"111111 0000000000 1111111111",16,16}} psiList = Eigensystem(Hamiltonian, StartRestrictions, Npsi) XASSpectra = CreateSpectra(XASHamiltonian, {TXASz, TXASr, TXASl}, psiList, {{"Emin",-15}, {"Emax",25}, {"NE",2000}, {"Gamma",0.1}}) XASSpectra.Broaden(0.4, {{-3.7, 0.45}, {-2.2, 0.65}, { 0.0, 0.65}, { 1.0, 2.00}, { 6 , 2.00}, { 8 , 0.80}, {13.2, 0.80}, {14.0, 0.90}, {16.0, 0.90}, {17.0, 2.00}}) XASIsoSpectra = Spectra.Sum(XASSpectra,{1,0,0, 1,0,0, 1,0,0}) XASSpectra.Print({{"file","XASSpec.dat"}}) XASIsoSpectra.Print({{"file","XASIsoSpec.dat"}}) gnuplotInput = [[ set autoscale set xtic auto set ytic auto set style line 1 lt 1 lw 1 lc rgb "#000000" set style line 2 lt 1 lw 1 lc rgb "#FF0000" set style line 3 lt 1 lw 3 lc rgb "#000000" set xlabel "E (eV)" font "Times,12" set ylabel "Intensity (arb. units)" font "Times,12" set out 'XASSpec.ps' set size 1.0, 1.0 set terminal postscript portrait enhanced color "Times" 12 set multiplot layout 3, 3 plot "XASSpec.dat" u 1:(- ) title 'z-polarized Sz=-1' with lines ls 1 plot "XASSpec.dat" u 1:(- ) title 'z-polarized Sz= 0' with lines ls 1 plot "XASSpec.dat" u 1:(- ) title 'z-polarized Sz= 1' with lines ls 1 plot "XASSpec.dat" u 1:(- ) title 'r-polarized Sz=-1' with lines ls 1 plot "XASSpec.dat" u 1:(-) title 'r-polarized Sz= 0' with lines ls 1 plot "XASSpec.dat" u 1:(-) title 'r-polarized Sz= 1' with lines ls 1 plot "XASSpec.dat" u 1:(-) title 'l-polarized Sz=-1' with lines ls 1 plot "XASSpec.dat" u 1:(-) title 'l-polarized Sz= 0' with lines ls 1 plot "XASSpec.dat" u 1:(-) title 'l-polarized Sz= 1' with lines ls 1 unset multiplot energyshift=857.6 intensityscale=64 plot "XASSpec.dat" using (@@+energyshift):((---) * intensityscale) title 'isotropic theory' with lines ls 1,\ "../../NiO Experiment/XAS_L23_PRB_57_11623_1998" using 1:2 title 'isotropic experiment' with lines ls 2 set size 1.0, 0.6 intensityscale=48 set out 'XASIsoSpec.ps' set xrange [847:877] plot "../../NiO Experiment/XAS_L23_PRB_57_11623_1998" using 1:2 title 'isotropic experiment' with filledcurves y1=0,\ "XASIsoSpec.dat" using (@@+energyshift):((-) * intensityscale) title 'isotropic theory' with lines ls 3 ]] file = io.open("XASSpec.gnuplot", "w") file:write(gnuplotInput) file:close() os.execute("gnuplot XASSpec.gnuplot") os.execute(" ps2pdf XASSpec.ps ; ps2pdf XASIsoSpec.ps") ------ By this code I could get the isotropic XAS of MnO. However it does not match with the MnO XAS in paper PRB 85, 165113 (2012). The main difference is that the positions of L2 and L3 edge of MnO XAS I calculated are around 867eV and 857 eV. In paper PRB 85, 165113 (2012) positions of L2 and L3 edge of MnO XAS are about 641eV and 650eV. Another difference is that the XAS I calculated does not have many satellite peaks as in the paper. Could you please kindly tell me why is that? Is it because of the parameters I set are not good? Or I missed some steps in the code? Thank you so much for the help. Yaqian </WRAP> ~~DISCUSSION|Answers~~

====== Heidelberg workshop 2020 ====== ;;# asked by [[mailto:zackg@ssl.berkeley.edu|Zack Gainsforth]] (2020/08/17 23:09) ;;# == == <WRAP center box 100%> Will there be an online attendance option for the Heidelberg Workshop? </WRAP> ~~DISCUSSION|Answers~~

====== Restricted transition operators in a restriced active space calculation ====== ;;# asked by [[mailto:kristjan.kunnus@gmail.com|Kristjan Kunnus]] (2020/09/09 20:32) ;;# == == <WRAP center box 100%> Dear All, I have been trying to calculate partial excitation spectra using restrictions on transition operators in a ligand field calculation where I'm also restricting the number of ligand excitations. However I find that, I get identical results if I do for example: T2p3d_d6.Restrictions = {NF, NB, {'000000 1111111111 0000000000', 6, 6}} T2p3d_d7.Restrictions = {NF, NB, {'000000 1111111111 0000000000', 7, 7}} XAS_d6 = CreateSpectra(H_f, T2p3d_d6, Psi_i, {{'restrictions', LigandRestrictions}}) XAS_d7 = CreateSpectra(H_f, T2p3d_d7, Psi_i, {{'restrictions', LigandRestrictions}}) XAS_d6 and XAS_d7 are identical, which is not the result I'm aiming for. I have been trying out different ways to define the restrictions without success so far. How to define restrictions of a transition operator in a calculations where I also want to restrict the active space? Best regards, Kristjan </WRAP> ~~DISCUSSION|Answers~~

====== ground state d9 + d10L ====== ;;# asked by [[mailto:riccardo.piombo@gmail.com|Riccardo Piombo]] (2020/09/16 15:55) ;;# == == <WRAP center box 100%> Concerning the IONIC LIMIT (hybridization equal to zero) and ZERO coulomb interaction, a Metal-Ligand complex whose metal is a d9 system (like Cu in CuO) has as ground state the |d9> state. As far as I let tpd to be non zero the gs becomes A|d9> + B|d10 L> (L means a hole in the Ligand shell) -- the first 10 states are the d states while the last 10 are the Ligand-p ones (linear combination of p orbitals with the same irrep D4h of the d ones) # pre-factor Determinant 1 -1.624686788288E-01 11111111111111111110 2 6.882687767466E-01 11111111101111111111 3 6.881132977867E-01 10111111111111111111 4 -1.624503270680E-01 11111111111011111111 So the single-particle removal spectrum should be composed of three states d9L d10L^2 and d8. While I compute the related one-hole green function I should see three peaks each separated from the other by an amount of energy equal to the charge-transfer energy delta. Nevertheless, I see only two peaks: the d8 and the d9L (separated by delta) and there is no trace of the d10L^2 whose position should be at 2delta from the d8 (which is at zero energy due to the absence of Coulomb interaction. If the gs calculation is correct, as you can see from the wave function I posted, why does the gf calculation not give me the correct spectrum? </WRAP> ~~DISCUSSION|Answers~~