Solid-State Optical Absorption from Optimally-Tuned Time- Dependent Screened Range- Separated Hybrids
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1 Solid-State Optical Absorption from Optimally-Tuned Time- Dependent Screened Range- Separated Hybrids Sivan Refaely-Abramson University of California, Berkeley; Lawrence Berkeley National Laboratory TDDFT Workshop, Benasque, September 2016 Leeor Kronik WIS
2 Solid-state excitations from TDDFT LUMO HOMO 1 E g E opt P +P CBM VBM 3 E opt 2 Reproduced from A. Kahn, (2013)
3 Excitations from TDDFT 1. Molecules: Calculating accurate energy levels and excitation gaps within Generalized-KS with an optimally-tuned rangeseparated hybrid functional 2. Molecular crystals: Modeling the solid-state dielectric response into the xc functional Calculating accurate excitation gaps with an optimally-tuned screened range-separated hybrid functional 3. Other crystals: Investigating model abilities
4 Excitations from TDDFT 1. Molecules: Calculating accurate energy levels and excitation gaps within Generalized-KS with an optimally-tuned rangeseparated hybrid functional 2. Molecular crystals: Modeling the solid-state dielectric response into the xc functional Calculating accurate excitation gaps with an optimally-tuned screened range-separated hybrid functional 3. Other crystals: Investigating model abilities
5 Excitations from TDDFT LUMO HOMO 1 E g E opt P +P CBM VBM 3 E opt 2 Reproduced from A. Kahn, (2013)
6 Molecular Excitations Generalized-KS: Perdew and Levy, PRL 1983; Sham and Schlüter, PRL 1983 non-local, orbital specific remainder local potential A. Seidl, A. Gorling, P. Vogl, J. A. Majewski, M. Levi, Phys. Rev. B 53, 3764 (1996) Range-Separated Hybrid Functionals: r Toulouse et al., JQC 100, 1047 (2004); Leininger et al., CPL 275, 151 (1997); Yanai et al., CPL 393, 51 (2004)
7 Tuned Range-Separated Hybrids Optimal Parameter Tuning: E ( 1 ) E( N) E( N 1) E(N)-E(N-1)=-IP 1 E(N+1)-E(N)=-EA J 2 ( IP ( N) ( N 1) E ; ; ; ; HOMO( N ) gs gs N ( ; ) J ; HOMO( N ) 2 ( N) J IP ; 2 ( N)) ( N 2 E 1) ( ; HOMO( N 1) IP ; Relation between tuning and curvature linearity: Stein et al., JPCL 3, 3740 (2012) ( ( N ) 1)) T. Stein, H. Eisenberg, L. Kronik, and R. Baer, PRL 105, (2010); L. Kronik, T. Stein, SRA, and R. Baer, JCTC 8, 1515 (2012) 2 J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982) E E f i E HOMO(N) i E HOMO(N+1) E g J. F. Janak, Phys. Rev. B 18, 7165 (1978)
8 Tuned Range-Separated Hybrids
9 Tuned Range-Separated Hybrids SRA, S. Sharifzadeh, N. Govind, J. Autschbach, J. B. Neaton, R. Baer, and L. Kronik, PRL 109, (2012)
10 Tuned Range-Separated Hybrids SRA, R. Baer and L. Kronik, PRB 84, (2011)
11 Tuned Range-Separated Hybrids B3LYP OT-RSH EXP SRA, R. Baer and L. Kronik, PRB 84, (2011) L. Kronik, T. Stein, SRA, and R. Baer, JCTC 8, 1515 (2012)
12 OT-RSH for CT excitations E I A 1 CT D A / R H H H L L L / R 1/ R SL Conventional hybrid Range-separated hybrid T. Stein, L. Kronik, and R. Baer, JACS 131, 2818 (2009)
13 Excitations from TDDFT 1. Molecules: Calculating accurate energy levels and excitation gaps within Generalized-KS with an optimally-tuned rangeseparated hybrid functional 2. Molecular crystals: Modeling the solid-state dielectric response into the xc functional Calculating accurate excitation gaps with an optimally-tuned screened range-separated hybrid functional 3. Other crystals: Investigating model abilities
14 Excitations from TDDFT LUMO HOMO 1 E g E opt P +P CBM VBM 3 E opt 2 Reproduced from A. Kahn, (2013)
15 Optical Spectra- Molecular Crystals
16 OT Screened - RSH Sahar Sharifzadeh EA P CBM IP +P VBM S. Sharifzadeh, A. Biller, L. Kronik, and J. B. Neaton, PRB 85, (2012) SRA, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, and L. Kronik, PRB(R) 88, , 2013 Molecular tuning!
17 TD OT - Screened- RSH Manish Jain LR decay: 1/ε r r SRA, M. Jain, S. Sharifzadeh, J. B. Neaton and L. Kronik Phys. Rev. B 92, (R) (2015)
18 Optical Spectra- Molecular Crystals Crystal Band Gap (ev) Optical Gap (ev) Exciton B.E (ev) LDA SRSH GW EXP TD-LDA TD-SRSH BSE EXP SRSH GW-BSE Expt. Pentacene SRA, M. Jain, S. Sharifzadeh, J. B. Neaton and L. Kronik PRB 92, (R) (2015)
19 Optical Spectra- Molecular Crystals Arun Manna A. Manna, SRA, M. Jain, and L. Kronik, in preparation
20 Solid-state excitations from TDDFT 1. Molecules: Calculating accurate energy levels and excitation gaps within Generalized-KS with an optimally-tuned rangeseparated hybrid functional 2. Molecular crystals: Modeling the solid-state dielectric response into the xc functional Calculating accurate excitation gaps with an optimally-tuned screened range-separated hybrid functional 3. Other crystals: Investigating model abilities
21 Excitations from TDDFT LUMO HOMO 1 E g E opt P +P CBM VBM 3 E opt 2 Reproduced from A. Kahn, (2013)
22 Solid state other systems f xc is missing a 1/q 2 conribution S. Sharma, J. K. Dewhurst, and E. K. U. Gross, Top. Curr. Chem. 347 (2014)
23 Solid state other systems (TD)LDA MBPT EXP (TD)SRSH Parameter Setting SRA, M. Jain, S. Sharifzadeh, J. B. Neaton and L. Kronik PRB 92, (R) (2015)
24 Solid state other systems (TD)LDA MBPT EXP (TD)SRSH SRA, M. Jain, S. Sharifzadeh, J. B. Neaton and L. Kronik PRB 92, (R) (2015)
25 Summary 1. Optimally-tuned range-separated hybrid functionals allow the prediction of accurate excitations within (TD)DFT 2. Solid-state generalization for molecular crystals, completely from first-principles, results with good optical spectra 3. Generalization to other type of solids, with one adjustable parameter, appears promising. Leeor Kronik 1 Arun Manna 1 Manish Jain 2 Sahar Sharifzadeh 3 Jeffrey Neaton 4 Roi Baer 5 1 Weizmann Institute of Science, Israel 2 Indian Institute of Science, Bangalore, India 3 Boston University, Boston, USA 4 Lawrence Berkeley National Lab, Berkeley, USA 5 Hebrew University of Jerusalem, Israel
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