Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states

Journal of Chemical Theory and Computation

Volumn 11, Issue 3, 2015, Pages 1102-1109

  Tussupbayev, Samat ^a   Govind, Niranjan ^b   Lopata, Kenneth ^c   Cramer, Christopher J ^a  

^a University of Minnesota   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84924359450     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500763y     Document Type: Article

References (68)

1. Marques, M. A. L., Ullrich, C. A., Nogueira, F., Rubio, A., Burke, K., and Gross, E. K. U. Time-Dependent Density Functional Theory. In Lecture Notes in Physics, Vol. 706; Springer: New York, 2006; p 555.
2. Casida, M. E.; Huix-Rotllant, M. Progress in Time-Dependent Density-Functional Theory Annu. Rev. Phys. Chem. 2012, 63, 287-323
3. Theilhaber, J. Abinitio Simulations of Sodium Using Time-Dependent Density-Functional Theory Phys. Rev. B 1992, 46, 12990-13003
4. Yabana, K.; Bertsch, G. F. Time-dependent local-density approximation in real time Phys. Rev. B 1996, 54, 4484-4487
5. Castro, A.; Appel, H.; Oliveira, M.; Rozzi, C. A.; Andrade, X.; Lorenzen, F.; Marques, M. A. L.; Gross, E. K. U.; Rubio, A. Octopus: A tool for the application of time-dependent density functional theory Phys. Status Solidi B 2006, 243, 2465-2488
6. Jakowski, J.; Morokuma, K. Liouville-von Neumann molecular dynamics. J. Chem. Phys. 2009, 130.
7. Li, X. S.; Smith, S. M.; Markevitch, A. N.; Romanov, D. A.; Levis, R. J.; Schlegel, H. B. A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields Phys. Chem. Chem. Phys. 2005, 7, 233-239
8. Takimoto, Y.; Vila, F. D.; Rehr, J. J. Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules. J. Chem. Phys. 2007, 127.
9. Sun, J.; Song, J.; Zhao, Y.; Liang, W. Z. Real-time propagation of the reduced one-electron density matrix in atom-centered Gaussian orbitals: Application to absorption spectra of silicon clusters. J. Chem. Phys. 2007, 127.
10. Meng, S.; Kaxiras, E. Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations. J. Chem. Phys. 2008, 129.
11. Baer, R.; Neuhauser, D. Real-time linear response for time-dependent density-functional theory J. Chem. Phys. 2004, 121, 9803-9807
12. Cheng, C. L.; Evans, J. S.; Van Voorhis, T. Simulating molecular conductance using real-time density functional theory. Phys. Rev. B 2006, 74.
13. Lopata, K.; Govind, N. Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores J. Chem. Theory Comput. 2011, 7, 1344-1355
14. Gao, B.; Ruud, K.; Luo, Y. Plasmon resonances in linear noble-metal chains. J. Chem. Phys. 2012, 137.
15. Evans, J. S.; Van Voorhis, T. Dynamic Current Suppression and Gate Voltage Response in Metal-Molecule-Metal Junctions Nano Lett. 2009, 9, 2671-2675
16. Li, X. S.; Tully, J. C. Ab initio time-resolved density functional theory for lifetimes of excited adsorbate states at metal surfaces Chem. Phys. Lett. 2007, 439, 199-203
17. Isborn, C. M.; Li, X. S. Modeling the doubly excited state with time-dependent Hartree-Fock and density functional theories. J. Chem. Phys. 2008, 129.
18. Isborn, C. M.; Li, X. S. Singlet-Triplet Transitions in Real-Time Time-Dependent Hartree-Fock/Density Functional Theory J. Chem. Theory Comput. 2009, 5, 2415-2419
19. Yabana, K.; Bertsch, G. F. Application of the time-dependent local density approximation to optical activity Phys. Rev. A 1999, 60, 1271-1279
20. Lee, K. M.; Yabana, K.; Bertsch, G. F. Magnetic circular dichroism in real-time time-dependent density functional theory. J. Chem. Phys. 2011, 134.
21. Li, X. S.; Tully, J. C.; Schlegel, H. B.; Frisch, M. J. Ab initio Ehrenfest dynamics. J. Chem. Phys. 2005, 123.
22. Livshits, E.; Baer, R. Time-dependent density-functional studies of the D-2 Coulomb explosion J. Phys. Chem. A 2006, 110, 8443-8450
23. Craig, C. F.; Duncan, W. R.; Prezhdo, O. V. Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics. Phys. Rev. Lett. 2005, 95.
24. 2 interface J. Am. Chem. Soc. 2005, 127, 7941-7951
25. Zhang, X.; Li, Z.; Lu, G. First-principles determination of charge carrier mobility in disordered semiconducting polymers. Phys. Rev. B 2010, 82.
26. Stella, L.; Meister, M.; Fisher, A. J.; Horsfield, A. P. Robust nonadiabatic molecular dynamics for metals and insulators. J. Chem. Phys. 2007, 127.
27. Liang, W.; Chapman, C. T.; Ding, F. Z.; Li, X. S. Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model J. Phys. Chem. A 2012, 116, 1884-1890
28. Nguyen, P. D.; Ding, F. Z.; Fischer, S. A.; Liang, W. K.; Li, X. S. Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation J. Phys. Chem. Lett. 2012, 3, 2898-2904
29. Pipolo, S.; Corni, S.; Cammi, R. The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory Comput. Theor. Chem. 2014, 1040-1041, 112-119
30. Lopata, K.; Van Kuiken, B. E.; Khalil, M.; Govind, N. Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption J. Chem. Theory Comput. 2012, 8, 3284-3292
31. 3 Solid Solutions: A First-Principles Study J. Phys. Chem. C 2013, 117, 25504-25512
32. Lopata, K.; Govind, N. Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory J. Chem. Theory Comput. 2013, 9, 4939-4946
33. Tretiak, S.; Isborn, C. M.; Niklasson, A. M. N.; Challacombe, M. Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories. J. Chem. Phys. 2009, 130.
34. Kauczor, J.; Norman, P. Efficient Calculations of Molecular Linear Response Properties for Spectral Regions J. Chem. Theory Comput. 2014, 10, 2449-2455
35. Norman, P.; Bishop, D. M.; Jensen, H. J. A.; Oddershede, J. Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations J. Chem. Phys. 2001, 115, 10323-10334
36. Norman, P.; Bishop, D. M.; Jensen, H. J. A.; Oddershede, J. Nonlinear response theory with relaxation: The first-order hyperpolarizability. J. Chem. Phys. 2005, 123.
37. Jensen, L.; Autschbach, J.; Schatz, G. C. Finite lifetime effects on the polarizability within time-dependent density-functional theory. J. Chem. Phys. 2005, 122.
38. Devarajan, A.; Gaenko, A.; Autschbach, J. Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation. J. Chem. Phys. 2009, 130.
39. Hübener, H.; Giustino, F. Linear optical response of finite systems using multishift linear system solvers. J. Chem. Phys. 2014, 141.
40. Ziegler, T.; Krykunov, M.; Cullen, J. The implementation of a self-consistent constricted variational density functional theory for the description of excited states. J. Chem. Phys. 2012, 136.
41. Grimme, S. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules. J. Chem. Phys. 2013, 138.
42. Bannwarth, C.; Grimme, S. A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules Comput. Theor. Chem. 2014, 1040, 45-53
43. Reimers, J. R.; Hall, L. E.; Crossley, M. J.; Hush, N. S. Rigid fused oligoporphyrins as potential versatile molecular wires. 2. B3LYP and SCF calculated geometric and electronic properties of 98 oligoporphyrin and related molecules J. Phys. Chem. A 1999, 103, 4385-4397
44. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Comput. Phys. Commun. 2010, 181, 1477-1489
45. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision D.01; Gaussian, Inc.: Wallingford, CT, 2009.
46. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior Phys. Rev. A 1988, 38, 3098-3100
47. Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron-Density Phys. Rev. B 1988, 37, 785-789
48. Zhao, Y.; Truhlar, D. G. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. J. Chem. Phys. 2006, 125.
49. Peverati, R.; Truhlar, D. G. M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics J. Phys. Chem. Lett. 2012, 3, 117-124
50. Becke, A. D. Density-Functional Thermochemistry. 3. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
51. Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin-Density Calculations-A Critical Analysis Can. J. Phys. 1980, 58, 1200-1211
52. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab-Initio Calculation of Vibrational Absorption and Circular-Dichroism Spectra Using Density-Functional Force-Fields J. Phys. Chem. 1994, 98, 11623-11627
53. Zhao, Y.; Truhlar, D. G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals Theor. Chem. Acc. 2008, 120, 215-241
54. Yanai, T.; Tew, D. P.; Handy, N. C. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Chem. Phys. Lett. 2004, 393, 51-57
55. Peverati, R.; Truhlar, D. G. Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation J. Phys. Chem. Lett. 2011, 2, 2810-2817
56. Hehre, W. J.; D, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules J. Chem. Phys. 1972, 56, 2257-2261
57. Hariharan, P. C.; Pople, J. A. The influence of polarization functions on molecular orbital hydrogenation energies Theor. Chim. Acta 1973, 28, 213-222
58. Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372-1377
59. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132.
60. Weigend, F.; Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
61. Andrae, D.; Haussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Energy-Adjusted Abinitio Pseudopotentials for the 2nd and 3rd Row Transition-Elements Theor. Chim. Acta 1990, 77, 123-141
62. Huss, A. S.; Rossini, J. E.; Ceckanowicz, D. J.; Bohnsack, J. N.; Mann, K. R.; Gladfelter, W. L.; Blank, D. A. Photoinitiated Electron Transfer Dynamics of a Terthiophene Carboxylate on Monodispersed Zinc Oxide Nanocrystals J. Phys. Chem. C 2011, 115, 2-10
63. Jacquemin, D.; Adamo, C. Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks J. Chem. Theory Comput. 2011, 7, 369-376
64. Hofmann, D.; Kummel, S. Self-interaction correction in a real-time Kohn - Sham scheme: Access to difficult excitations in time-dependent density functional theory. J. Chem. Phys. 2012, 137.
65. Fernando, R. G.; Balhoff, M. C.; Lopata, K. X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory. 2014, J. Chem. Theory Comput. DOI: 10.1021/ct500943m.
66. Edwards, L.; Gouterman, M. Porphyrins XV. Vapor Absorption Spectra and Stability: Phthalocyanines J. Mol. Spectrosc. 1970, 33, 292
67. Maynard, P. J. Oligomeric planar porphyrins; Ph.D. Dissertation, University of Sydney, Sydney, NSW, Australia, 1992.
68. Hough, W. A. Synthesis and properties of oligoporphyrins; Ph.D. Dissertation, University of Sydney, Sydney, NSW, Australia, 2003.