Spin-crossover molecules: puzzling systems for electronic structure methods. Andrea Droghetti School of Physics and CRANN, Trinity College Dublin
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1 Spin-crossover molecules: puzzling systems for electronic structure methods Andrea Droghetti School of Physics and CRANN, Trinity College Dublin
2 Introduction
3 Introduction Can we read a molecule spin? Can we access electronic (and vibranic) states? Can we write and read information in the spin state of a molecule?
4 Introduction Electronic structure of the molecule Electronic structure of the device (equlibrium properties) Transport properties of the device (out-of-equilibrium properties)
5 Introduction Electronic structure of the molecule DFT DMC CASSCF Electronic structure of the device (equlibrium properties) DFT beyond-dft Transport properties of the device (out-of-equilibrium properties) DFT Beyond-DFT (?) (TDDFT, MDPT?)
6 Introduction Electronic structure of the molecule DFT DMC CASSCF 1- Accurate results (?) Electronic structure of the device (equlibrium properties) DFT beyond-dft Transport properties of the device (out-of-equilibrium properties) DFT Beyond-DFT (?) (TDDFT, MDPT?)
7 Introduction Electronic structure of the molecule DFT DMC CASSCF Electronic structure of the device (equlibrium properties) DFT beyond-dft Transport properties of the device (out-of-equilibrium properties) DFT Beyond-DFT (?) (TDDFT, MDPT?)
8 DFT for infinite systems HM H LM H MR. HL HR
9 DFT for infinite systems HM ΣL+ +ΣR.
10 DFT for infinite systems HM +ΣR ΣL+.
11 The Theoretical Method HM +ΣR ΣL+.
12 The Theoretical Method HM +ΣR ΣL+.
13 The Theoretical Method H ' M =H 0 +V ee ΣL+ +ΣR.
14 Smeagol Unitary trasf. for removing orbital overlap Continuous-time quantum Monte Carlo Double-counting correction (interaction/hybridization expansion) Dyson eq. if scf.true. Else (analytic continuation) A. Droghetti & I. Rungger Spectral function
15 The Theoretical Method H ' M =H 0 +V ee. DMC two-particle density matrix = model two-particle density matrix (Lucas Wagner)
16 Electronic structure of the molecule DFT DMC CASSCF 1- Accurate results (?) - Allow to extract first-principles model Hamiltonians Electronic structure of the device (equlibrium properties) DFT beyond-dft Transport properties of the device (out-of-equilibrium properties) DFT Beyond-DFT (?) (TDDFT, MDPT?)
17 Spin-Crossover molecules
18 Spin-crossover molecules eg dx -y dz tg dxy dxz dyz
19 Spin-crossover molecules eg dx -y dz tg dxy dxz dyz
20 Spin-crossover molecules eg dx -y dz tg dxy dxz dyz
21 Spin-crossover molecules dx -y eg eg* dz tg dxy dxz dyz tg Fe eg eg Ligands
22 Spin-crossover molecules dx -y dz eg eg* tg dxy dxz dyz tg Fe eg eg Ligands
23 Magnetic molecules G=G HS G LS = E T S E 0 T C= S 0 E S
24 Transport through SCMs F. Prinz et al., Adv. Mat., 3, 1545 (011) N. Baadji & S. Sanvito, Phys. Rev. Lett. 108, 1701 (01) M.S. Alam et al., Angew. Chem. Int. Ed., 49, 1159 (010)
25 Model systems [Fe(HO)6]+ [Fe(NH3)6]+ [Fe(NCH)6]+ lower crystal field [Fe(CO)6]+ higher crystal field Spectrochemical series
26 Model systems [Fe(HO)6]+ [Fe(NH3)6]+ [Fe(NCH)6]+ lower crystal field [Fe(CO)6]+ higher crystal field Expected ground state: S= Δ E adia <0 S= Δ E adia <0 S= Δ E adia <0 S=0 Δ E adia >0
![[Fe(HO)6]+ [Fe(NH3)6]+ ΔEadia (ev) LDA -0.49 GGA -1.04 B3LYP -1.37 PBE0-1.74 HH -.6 DMC -.54(1) ΔEadia (ev) LDA 0.96 GGA 0.](/docs-images/88/115980417/images/27-1.jpg "08 B3LYP -0.59 PBE0-0.88 HH -1.68 DMC -1.59(1) E adia 0 E HS E LS [Fe(NCH)6]+ ΔEadia (ev) [Fe(CO)6]+ ΔEadia (ev) LDA 5.18 LDA.")
27 [Fe(HO)6]+ [Fe(NH3)6]+ ΔEadia (ev) LDA GGA B3LYP PBE HH -.6 DMC -.54(1) ΔEadia (ev) LDA 0.96 GGA 0.08 B3LYP PBE HH DMC -1.59(1) E adia 0 E HS E LS [Fe(NCH)6]+ ΔEadia (ev) [Fe(CO)6]+ ΔEadia (ev) LDA 5.18 LDA.37 GGA 3.4 GGA 1.04 B3LYP 1.7 B3LYP -0.0 PBE0 1.3 PBE HH 0.4 HH DMC -1.37(3) DMC 0.37(3) Caculations with CASINO Dirac-Fock Trail-Needs PP (small core for Fe) Slater-Jastrow (LDA orbitals) A. Droghetti & S. Sanvito and in collaboration with D. Alfe' (UCL)
28 Spin Crossover [FeL](BF4) (L=,6-dypirazol-1-yl-4-hydroxymethylpyridine) V.A. Money et al., Dalton Trans. 10, 1516 (004) adia ΔE ΔEadia (ev) (ev) GGA 1.4 LDA B3LYP GGA PBE0 B3LYP HH PB DMC -1.1(4) DFT A. Droghetti, D. Alfe' and S. Sanvito, J. Chem. Phys. 137, (01) A. Droghetti, D. Alfe' and S. Sanvito, Phys. Rev. B 87, (013)
29 Spin Crossover adia ΔE ΔEadia (ev) (ev) GGA 0.44 LDA B3LYP GGA PBE0 B3LYP DMC -0.69(8) DFT CASPT 0.10 DMC with QWALK, (new) Burkatzki-Filippi-Dong PP Slater-Jastrow Calculations performed by A. Droghetti and M. Fumanal (Barcelona) Thanks to Lucas Wagner for the code and technical support
![Spin Crossover [Fe(NCH)6]+ CAS(10,1) 4d-Fe dx](/docs-images/88/115980417/images/30-1.jpg "-y eg dz eg* tg dxy dxz dyz tg Fe eg eg")
30 Spin Crossover [Fe(NCH)6]+ CAS(10,1) 4d-Fe dx -y eg dz eg* tg dxy dxz dyz tg Fe eg eg Ligands
31 Spin Crossover [Fe(NCH)6]+ dx -y tg eg dz eg* tg dxy eg CAS(10,1) 4d-Fe eg* dxz dyz tg Fe eg
32 Spin Crossover [Fe(NCH)6]+ dx -y tg eg dz eg* HF tg dxy eg CAS(10,1) 4d-Fe eg* dxz dyz tg Fe eg ΔEadia -3.8 ev CASSCF ev CASPT ev
33 Spin Crossover [Fe(NCH)6]+ ΔEadia HF -3.8 ev B3LYP -0.9 ev PBE 0.76 ev CASSCF ev CASPT ev ΔEadia DMC (HF) -1.16(5) ev DMC -1.05(5) ev (B3LYP) DMC -0.87(4) ev (PBE) DMC (Slater-Jastrow)
34 Spin Crossover [Fe(NCH)6]+ Energy (a.u) CSF (1) CSF (1) CSF (1) CSF (1)
35 Spin Crossover Energy (a.u) CSF (1) CSF (1) CSF (1) CSF (1)
36 Conclusions DFT, DMC and CASPT return different results (different order of magnitude!!) CASPT chemsists say that we should trust it as reference DMC...trial wave-function seems not to matter much Pseudo-potential...hard to say...but can a bad pseudo-potential be responsible for an systematic error of about more than 0.5 ev on an energy difference? What else?
37 The algorithm Acknowledgements - European Union for funding (ACMOL projects) - Irish Centre For High-End Computing (ICHEC) and Trinity Centre for High Performing Computing (TCHPC) for computational resources - Alin Elena (ICHEC) for technical support Thank you!
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