Evaluation of the time-derivative coupling for accurate electronic state transition probabilities from numerical simulations

Journal of Physical Chemistry Letters

Volumn 5, Issue 13, 2014, Pages 2351-2356

  Meek, Garrett A ^a   Levine, Benjamin G ^a  

^a MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

Ab initio multiple spawning; local diabatization; surface hopping; trivial unavoided crossing; unitary transformation

Indexed keywords

CALCULATIONS; COUPLINGS; ERRORS; MOLECULAR DYNAMICS; NUMERICAL MODELS; WAVE FUNCTIONS;

AB INITIO; ELECTRONIC WAVE FUNCTIONS; LOCAL DIABATIZATION; NONADIABATIC COUPLING MATRIX ELEMENTS; NONADIABATIC MOLECULAR DYNAMICS; STATE TRANSITION PROBABILITIES; SURFACE HOPPING; UNITARY TRANSFORMATIONS;

COMPUTER SIMULATION;

EID: 84903845639     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz5009449     Document Type: Article

References (46)

1. 2 J. Chem. Phys. 1971, 55, 562-572
2. Micha, D. A. A Self-Consistent Eikonal Treatment of Electronic- Transitions in Molecular-Collisions J. Chem. Phys. 1983, 78, 7138-7145
3. Tully, J. C. Molecular-Dynamics with Electronic-Transitions J. Chem. Phys. 1990, 93, 1061-1071
4. Bittner, E. R.; Rossky, P. J. Quantum Decoherence in Mixed Quantum-Classical Systems-Nonadiabatic Processes J. Chem. Phys. 1995, 103, 8130-8143
5. Coker, D. F.; Xiao, L. Methods for Molecular-Dynamics with Nonadiabatic Transitions J. Chem. Phys. 1995, 102, 496-510
6. Martens, C. C.; Fang, J. Y. Semiclassical-Limit Molecular Dynamics on Multiple Electronic Surfaces J. Chem. Phys. 1997, 106, 4918-4930
7. Prezhdo, O. V.; Rossky, P. J. Mean-Field Molecular Dynamics with Surface Hopping J. Chem. Phys. 1997, 107, 825-834 (Pubitemid 127557478)
8. Tully, J. C. Mixed Quantum-Classical Dynamics Faraday Discuss. 1998, 110, 407-419 (Pubitemid 128532334)
9. Kapral, R.; Ciccotti, G. Mixed Quantum-Classical Dynamics J. Chem. Phys. 1999, 110, 8919-8929
10. Granucci, G.; Persico, M.; Toniolo, A. Direct Semiclassical Simulation of Photochemical Processes with Semiempirical Wave Functions J. Chem. Phys. 2001, 114, 10608-10615 (Pubitemid 32611154)
11. Bedard-Hearn, M. J.; Larsen, R. E.; Schwartz, B. J. Mean-Field Dynamics with Stochastic Decoherence (MF-SD): A New Algorithm for Nonadiabatic Mixed Quantum/Classical Molecular-Dynamics Simulations with Nuclear-Induced Decoherence J. Chem. Phys. 2005, 123, 234106
12. 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, 163001
13. Li, X. S.; Tully, J. C.; Schlegel, H. B.; Frisch, M. J. Ab Initio Ehrenfest Dynamics J. Chem. Phys. 2005, 123, 084106
14. Fischer, S. A.; Chapman, C. T.; Li, X. S. Surface Hopping with Ehrenfest Excited Potential J. Chem. Phys. 2011, 135, 144102
15. Shenvi, N.; Subotnik, J. E.; Yang, W. Simultaneous-Trajectory Surface Hopping: A Parameter-Free Algorithm for Implementing Decoherence in Nonadiabatic Dynamics J. Chem. Phys. 2011, 134, 144102
16. Richter, M.; Marquetand, P.; Gonzalez-Vazquez, J.; Sola, I.; Gonzalez, L. Sharc: Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings J. Chem. Theory Comput. 2011, 7, 1253-1258
17. Burghardt, I.; Meyer, H. D.; Cederbaum, L. S. Approaches to the Approximate Treatment of Complex Molecular Systems by the Multiconfiguration Time-Dependent Hartree Method J. Chem. Phys. 1999, 111, 2927-2939
18. Ben-Nun, M.; Quenneville, J.; Martinez, T. J. Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics J. Phys. Chem. A 2000, 104, 5161-5175
19. Shalashilin, D. V.; Child, M. S. Time Dependent Quantum Propagation in Phase Space J. Chem. Phys. 2000, 113, 10028-10036 (Pubitemid 32076896)
20. Worth, G. A.; Robb, M. A.; Burghardt, I. A Novel Algorithm for Non-Adiabatic Direct Dynamics Using Variational Gaussian Wavepackets Faraday Discuss. 2004, 127, 307-323 (Pubitemid 39369452)
21. Chen, X.; Batista, V. S. Matching-Pursuit/Split-Operator-Fourier- Transform Simulations of Excited-State Nonadiabatic Quantum Dynamics in Pyrazine J. Chem. Phys. 2006, 125, 124313
22. Levine, B. G.; Coe, J. D.; Virshup, A. M.; Martinez, T. J. Implementation of Ab Initio Multiple Spawning in the MOLPRO Quantum Chemistry Package Chem. Phys. 2008, 347, 3-16
23. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes in Fortran 77: The Art of Scientific Computing, 2 nd ed.; Cambridge University Press: Cambridge, U. K., 1992.
24. Domcke, W.; Yarkony, D. R. Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics Annu. Rev. Phys. Chem. 2012, 63, 325-352
25. Fernandez-Alberti, S.; Roitberg, A. E.; Nelson, T.; Tretiak, S. Identification of Unavoided Crossings in Nonadiabatic Photoexcited Dynamics Involving Multiple Electronic States in Polyatomic Conjugated Molecules J. Chem. Phys. 2012, 137, 014512
26. Nelson, T.; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S. Artifacts Due to Trivial Unavoided Crossings in the Modeling of Photoinduced Energy Transfer Dynamics in Extended Conjugated Molecules Chem. Phys. Lett. 2013, 590, 208-213
27. Wang, L. J.; Prezhdo, O. V. A Simple Solution to the Trivial Crossing Problem in Surface Hopping J. Phys. Chem. Lett. 2014, 5, 713-719
28. Neria, E.; Nitzan, A. Semiclassical Evaluation of Nonadiabatic Rates in Condensed Phases J. Chem. Phys. 1993, 99, 1109-1123
29. Lengsfield, B. H.; Saxe, P.; Yarkony, D. R. On the Evaluation of Nonadiabatic Coupling Matrix-Elements Using SA-MCSCF/CI Wave-Functions and Analytic Gradient Methods I J. Chem. Phys. 1984, 81, 4549-4553
30. Lengsfield, B. H.; Yarkony, D. R. Nonadiabatic Interactions between Potential-Energy Surfaces-Theory and Applications Adv. Chem. Phys. 1992, 82, 1-71
31. Chernyak, V.; Mukamel, S. Density-Matrix Representation of Nonadiabatic Couplings in Time-Dependent Density Functional (TDDFT) Theories J. Chem. Phys. 2000, 112, 3572-3579
32. Ichino, T.; Gauss, J.; Stanton, J. F. Quasidiabatic States Described by Coupled-Cluster Theory J. Chem. Phys. 2009, 130, 174105
33. Tavernelli, I.; Curchod, B. F. E.; Laktionov, A.; Rothlisberger, U. Nonadiabatic Coupling Vectors for Excited States within Time-Dependent Density Functional Theory in the Tamm-Dancoff Approximation and Beyond J. Chem. Phys. 2010, 133, 194104
34. Nelson, T.; Fernandez-Alberti, S.; Chernyak, V.; Roitberg, A. E.; Tretiak, S. Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules J. Phys. Chem. B 2011, 115, 5402-5414
35. Fatehi, S.; Alguire, E.; Shao, Y. H.; Subotnik, J. E. Analytic Derivative Couplings between Configuration-Interaction-Singles States with Built-in Electron-Translation Factors for Translational Invariance J. Chem. Phys. 2011, 135, 234105
36. Mori, T.; Glover, W. J.; Schuurman, M. S.; Martinez, T. J. Role of Rydberg States in the Photochemical Dynamics of Ethylene J. Phys. Chem. A 2012, 116, 2808-2818
37. Fatehi, S.; Alguire, E.; Subotnik, J. E. Derivative Couplings and Analytic Gradients for Diabatic States, with an Implementation for Boys-Localized Configuration-Interaction Singles J. Chem. Phys. 2013, 139, 124112
38. Wang, L. J.; Beljonne, D. Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-Like Transport in Organic Crystals J. Phys. Chem. Lett. 2013, 4, 1888-1894
39. Virshup, A. M.; Levine, B. G.; Martinez, T. J. Steric and Electrostatic Effects on Photoisomerization Dynamics Using QM/MM Ab Initio Multiple Spawning Theor. Chem. Acc. 2014, 133, 1506
40. Hammes-Schiffer, S.; Tully, J. C. Proton-Transfer in Solution-Molecular- Dynamics with Quantum Transitions J. Chem. Phys. 1994, 101, 4657-4667
41. Pittner, J.; Lischka, H.; Barbatti, M. Optimization of Mixed Quantum-Classical Dynamics: Time-Derivative Coupling Terms and Selected Couplings Chem. Phys. 2009, 356, 147-152
42. Fabiano, E.; Keal, T. W.; Thiel, W. Implementation of Surface Hopping Molecular Dynamics Using Semiempirical Methods Chem. Phys. 2008, 349, 334-347
43. Tao, H. L.; Levine, B. G.; Martinez, T. J. Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory J. Phys. Chem. A 2009, 113, 13656-13662
44. Zener, C. Non-Adiabatic Crossing of Energy Levels Proc. R. Soc. London, Ser. A 1932, 137, 696-702
45. Landau, L. Zur Theorie Der Energieubertragung. II Phys. Z. Sowjetunion 1932, 2, 46-51
46. Shu, Y.; Levine, B. G. Communication: Non-Radiative Recombination Via Conical Intersection at a Semiconductor Defect J. Chem. Phys. 2013, 139, 081102