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Volumn 84, Issue 16, 2011, Pages

Calculating optical absorption spectra for large systems using linear-scaling density functional theory

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EID: 80455176693     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.165131     Document Type: Article
Times cited : (55)

References (61)
  • 1
    • 10644250257 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 3
    • 3843075351 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.69.3547
    • G. Galli and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.3547 69, 3547 (1992).
    • (1992) Phys. Rev. Lett. , vol.69 , pp. 3547
    • Galli, G.1    Parrinello, M.2
  • 5
    • 0001351072 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.51.10157
    • E. Hernández and M. J. Gillan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.10157 51, 10157 (1995).
    • (1995) Phys. Rev. B , vol.51 , pp. 10157
    • Hernández, E.1    Gillan, M.J.2
  • 6
    • 0001439552 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.62.1713
    • J.-L. Fattebert and J. Bernholc, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.1713 62, 1713 (2000).
    • (2000) Phys. Rev. B , vol.62 , pp. 1713
    • Fattebert, J.-L.1    Bernholc, J.2
  • 8
    • 22944446425 scopus 로고    scopus 로고
    • Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
    • DOI 10.1063/1.1839852, 084119
    • C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, and M. C. Payne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1839852 122, 084119 (2005). (Pubitemid 41047461)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.8 , pp. 1-10
    • Skylaris, C.-K.1    Haynes, P.D.2    Mostofi, A.A.3    Payne, M.C.4
  • 12
    • 35949017831 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.56.2415
    • R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.56.2415 56, 2415 (1986).
    • (1986) Phys. Rev. Lett. , vol.56 , pp. 2415
    • Godby, R.W.1    Schlüter, M.2    Sham, L.J.3
  • 13
    • 4244176615 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.62.2160
    • F. Gygi and A. Baldereschi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.2160 62, 2160 (1989).
    • (1989) Phys. Rev. Lett. , vol.62 , pp. 2160
    • Gygi, F.1    Baldereschi, A.2
  • 14
    • 36149016819 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.139.A796
    • L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
    • (1965) Phys. Rev. , vol.139 , pp. 796
    • Hedin, L.1
  • 15
    • 80455172688 scopus 로고
    • PHSTBO 0031-8949 10.1088/0031-8949/1990/T31/031
    • R. W. Godby and R. J. Needs, Phys. Scr., T PHSTBO 0031-8949 10.1088/0031-8949/1990/T31/031 31, 227 (1990).
    • (1990) Phys. Scr., T , vol.31 , pp. 227
    • Godby, R.W.1    Needs, R.J.2
  • 16
    • 0000678269 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.49.8024
    • R. Del Sole, L. Reining, and R. W. Godby, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.8024 49, 8024 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 8024
    • Del Sole, R.1    Reining, L.2    Godby, R.W.3
  • 17
    • 4043140349 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.76.3168
    • W. Kohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.3168 76, 3168 (1996).
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 3168
    • Kohn, W.1
  • 18
    • 0033535261 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.82.2127
    • S. Ismail-Beigi and T. A. Arias, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2127 82, 2127 (1999).
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 2127
    • Ismail-Beigi, S.1    Arias, T.A.2
  • 19
    • 84981633372 scopus 로고
    • IJQCB2 0020-7608 10.1002/qua.560560407
    • W. Kohn, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560560407 56, 229 (1995).
    • (1995) Int. J. Quantum Chem. , vol.56 , pp. 229
    • Kohn, W.1
  • 20
    • 0035805902 scopus 로고    scopus 로고
    • Exponential decay properties of Wannier functions and related quantities
    • DOI 10.1103/PhysRevLett.86.5341
    • L. He and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.5341 86, 5341 (2001). (Pubitemid 32535512)
    • (2001) Physical Review Letters , vol.86 , Issue.23 , pp. 5341-5344
    • He, L.1    Vanderbilt, D.2
  • 21
    • 0033246389 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.71.1085
    • S. Goedecker, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1085 71, 1085 (1999).
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1085
    • Goedecker, S.1
  • 22
    • 0000639195 scopus 로고    scopus 로고
    • Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations
    • DOI 10.1016/S1359-0286(96)80114-8
    • G. Galli, Curr. Opin. Solid State Mater. Sci. COSSFX 1359-0286 10.1016/S1359-0286(96)80114-8 1, 864 (1996). (Pubitemid 126408007)
    • (1996) Current Opinion in Solid State and Materials Science , vol.1 , Issue.6 , pp. 864-874
    • Galli, G.1
  • 23
    • 0037171094 scopus 로고    scopus 로고
    • Recent progress in linear scaling ab initio electronic structure techniques
    • DOI 10.1088/0953-8984/14/11/303, PII S0953898402307409
    • D. R. Bowler, T. Miyazaki, and M. J. Gillan, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/303 14, 2781 (2002). (Pubitemid 34288363)
    • (2002) Journal of Physics Condensed Matter , vol.14 , Issue.11 , pp. 2781-2798
    • Bowler, D.R.1    Miyazaki, T.2    Gillan, M.J.3
  • 26
    • 0011407476 scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.32.335
    • R. McWeeny, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.32.335 32, 335 (1960).
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 335
    • McWeeny, R.1
  • 27
    • 0001351072 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.51.10157
    • E. Hernández and M. J. Gillan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.10157 51, 10157 (1995).
    • (1995) Phys. Rev. B , vol.51 , pp. 10157
    • Hernández, E.1    Gillan, M.J.2
  • 28
    • 0000732660 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.59.12173
    • P. D. Haynes and M. C. Payne, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.12173 59, 12173 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 12173
    • Haynes, P.D.1    Payne, M.C.2
  • 29
    • 36048976578 scopus 로고    scopus 로고
    • Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon
    • DOI 10.1063/1.2796168
    • C.-K. Skylaris and P. D. Haynes, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2796168 127, 164712 (2007). (Pubitemid 350094881)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.16 , pp. 164712
    • Skylaris, C.-K.1    Haynes, P.D.2
  • 30
    • 24644474253 scopus 로고    scopus 로고
    • Using ONETEP for accurate and efficient script O sign(N) density functional calculations
    • DOI 10.1088/0953-8984/17/37/012, PII S0953898405041603
    • C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, and M. C. Payne, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/37/012 17, 5757 (2005). (Pubitemid 41277587)
    • (2005) Journal of Physics Condensed Matter , vol.17 , Issue.37 , pp. 5757-5769
    • Skylaris, C.-K.1    Haynes, P.D.2    Mostofi, A.A.3    Payne, M.C.4
  • 31
    • 77956689506 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.82.041103
    • J. A. Berger, L. Reining, and F. Sottile, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.041103 82, 041103 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 041103
    • Berger, J.A.1    Reining, L.2    Sottile, F.3
  • 32
    • 77954992522 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.115104
    • P. Umari, G. Stenuit, and S. Baroni, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.115104 81, 115104 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 115104
    • Umari, P.1    Stenuit, G.2    Baroni, S.3
  • 33
    • 77954984623 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.115105
    • F. Giustino, M. L. Cohen, and S. G. Louie, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.115105 81, 115105 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 115105
    • Giustino, F.1    Cohen, M.L.2    Louie, S.G.3
  • 34
    • 78149391910 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3494540
    • D. Rocca, D. Lu, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3494540 133, 164109 (2010).
    • (2010) J. Chem. Phys. , vol.133 , pp. 164109
    • Rocca, D.1    Lu, D.2    Galli, G.3
  • 35
    • 0009179705 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.46.828
    • J. K. L. MacDonald, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.46.828 46, 828 (1934).
    • (1934) Phys. Rev. , vol.46 , pp. 828
    • MacDonald, J.K.L.1
  • 36
    • 0001604458 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.466486
    • L.-W. Wang and A. Zunger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466486 100, 2394 (1994).
    • (1994) J. Chem. Phys. , vol.100 , pp. 2394
    • Wang, L.-W.1    Zunger, A.2
  • 37
    • 84966221080 scopus 로고
    • 10.1090/S0025-5718-1980-0583502-2
    • T. Ericsson and A. Ruhe, Math. Comput. 10.1090/S0025-5718-1980-0583502-2 35, 1251 (1980).
    • (1980) Math. Comput. , vol.35 , pp. 1251
    • Ericsson, T.1    Ruhe, A.2
  • 38
  • 39
    • 0037116016 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.66.245104
    • A. R. Tackett and M. Di Ventra, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.245104 66, 245104 (2002).
    • (2002) Phys. Rev. B , vol.66 , pp. 245104
    • Tackett, A.R.1    Di Ventra, M.2
  • 41
    • 0000118440 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.56.1496
    • H. Fu and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56. 1496 56, 1496 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 1496
    • Fu, H.1    Zunger, A.2
  • 42
    • 0031550473 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.78.915
    • A. Franceschetti and A. Zunger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.915 78, 915 (1997).
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 915
    • Franceschetti, A.1    Zunger, A.2
  • 43
    • 0001480094 scopus 로고    scopus 로고
    • JSVIAG 0022-460X 10.1006/jsvi.1999.2375
    • P. D. Cha and W. Gu, J. Sound Vib. JSVIAG 0022-460X 10.1006/jsvi.1999. 2375 227, 1122 (1999).
    • (1999) J. Sound Vib. , vol.227 , pp. 1122
    • Cha, P.D.1    Gu, W.2
  • 47
    • 80455131421 scopus 로고    scopus 로고
    • Ph.D. thesis, University of Cambridge
    • C. J. Pickard, Ph.D. thesis, University of Cambridge, 1997.
    • (1997)
    • Pickard, C.J.1
  • 49
    • 0000007569 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.44.13071
    • A. J. Read and R. J. Needs, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.44.13071 44, 13071 (1991).
    • (1991) Phys. Rev. B , vol.44 , pp. 13071
    • Read, A.J.1    Needs, R.J.2
  • 51
    • 11144308264 scopus 로고    scopus 로고
    • Synthesis, spectroscopy, and electrochemistry of tetra-tert-butylated tetraazaporphyrins, phthalocyanines, naphthalocyanines, and anthracocyanines, together with molecular orbital calculations
    • DOI 10.1002/chem.200400275
    • N. Kobayashi, S.-i. Nakajima, H. Ogata, and T. Fukuda, Chem. Eur. J. CEUJED 0947-6539 10.1002/chem.200400275 10, 6294 (2004). (Pubitemid 40021793)
    • (2004) Chemistry - A European Journal , vol.10 , Issue.24 , pp. 6294-6312
    • Kobayashi, N.1    Nakajima, S.-I.2    Ogata, H.3    Fukuda, T.4
  • 55
    • 0037138685 scopus 로고    scopus 로고
    • Comparative studies on the structures, infrared spectrum, and thermodynamic properties of phthalocyanine using ab initio Hartree-Fock and density functional theory methods
    • DOI 10.1002/qua.1112
    • X. D. Gong, H. M. Xiao, and H. Tian, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.1112 86, 531 (2002). (Pubitemid 34167460)
    • (2002) International Journal of Quantum Chemistry , vol.86 , Issue.6 , pp. 531-540
    • Gong, X.D.1    Xiao, H.M.2    Tian, H.3
  • 58
    • 4544239509 scopus 로고    scopus 로고
    • Review of electronic and optical properties of semiconducting conjugated polymers: Applications in optoelectronics
    • DOI 10.1002/pi.1587
    • A. Moliton and R. C. Hiorns, Polym. Int. THEODJ 0959-8103 10.1002/pi.1587 53, 1397 (2004). (Pubitemid 39259922)
    • (2004) Polymer International , vol.53 , Issue.10 , pp. 1397-1412
    • Moliton, A.1    Hiorns, R.C.2


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