7 Ultrafast Laser-Induced Processes Described by Ab Initio Molecular
167
32. B. Lasorne, M.A. Robb, G.A. Worth, Direct quantum dynamics using variational multiconfiguration Gaussian wavepackets. Implementation details and test case. Phys. Chem.
Chem. Phys. 9, 3210–3227 (2007)
33. T. Yonehara, S. Takahashi, K. Takatsuka, Non-Born–Oppenheimer electronic and nuclear
wavepacket dynamics. J. Chem. Phys. 130, 214113 (2009)
34. T. Yonehara, K. Takatsuka, Non-Born–Oppenheimer quantum chemistry on the fly with continuous path branching due to nonadiabatic and intense optical interactions. J. Chem. Phys.
132, 244102 (2010)
35. G. Granucci, M. Persico, A. Zoccante, Including quantum decoherence in surface hopping.
J. Chem. Phys. 133, 134111 (2010)
36. B.F.E. Curchod, I. Tavernelli, U. Rothlisberger, Trajectory-based solution of the nonadiabatic
quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.
Phys. Chem. Chem. Phys. 13, 3231–3236 (2011)
37. J. Caillat, J. Zanghellini, M. Kitzler, O. Koch, W. Kreuzer, A. Scrinzi, Correlated multielectron systems in strong laser fields: a multiconfiguration time-dependent Hartree-Fock
approach. Phys. Rev. A 71, 012712 (2005)
38. T. Yonehara, K. Takatsuka, Nonadiabatic electron wavepacket dynamics of molecules in an
intense optical field: an ab initio electronic state study. J. Chem. Phys. 128, 154104 (2008)
39. J. Kim, H. Tao, J.L. White, V.S. Petrovi´ c, T.J. Martinez, P.H. Bucksbaum, Control of
1,3-cyclohexadiene photoisomerization using light-induced conical intersections. J. Phys.
Chem. A
40. L. Wang, H.-D. Meyer, V. May, Femtosecond laser pulse control of multidimensional vibrational dynamics: computational studies on the pyrazine molecule. J. Chem. Phys. 125,
014102 (2006)
41. T.J. Penfold, G.A. Worth, C. Meier, Local control of multidimensional dynamics. Phys.
Chem. Chem. Phys. 12, 15616–15627 (2010)
42. C. Sanz-Sanz, G.W. Richings, G.A. Worth, Dynamic Stark control: model studies based on
the photodissociation of IBr. Faraday Discuss. 153, 275–291 (2011)
43. M. Schröder, J.-L. Carreon-Macedo, A. Brown, Implementation of an iterative algorithm for
optimal control of molecular dynamics into MCTDH. Phys. Chem. Chem. Phys. 10, 850–856
(2008)
44. M. Schröder, A. Brown, Realization of the cnot quantum gate operation in six-dimensional
ammonia using the OCT-MCTDH approach. J. Chem. Phys. 131, 034101 (2009)
45. R. Car, M. Parrinello, Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55, 2471–2474 (1985)
46. N. Doltsinis, D. Marx, First principles molecular dynamics involving excited states and nonadiabatic transitions. J. Theor. Comput. Chem. 1, 319–349 (2002)
47. D. Marx, J. Hutter (eds.), Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge University Press, Cambridge, 2009)
48. J.C. Tully, Molecular dynamics with electronic transitions. J. Chem. Phys. 93, 1061–1071
(1990)
49. N. Doltsinis, in Computational Nanoscience: Do It Yourself!, NIC Series, vol. 31 (John von
Neumann Institute for Computing, Jülich, 2006), pp. 389–409
50. E. Tapavicza, I. Tavernelli, U. Rothlisberger, Trajectory surface hopping within linear response time-dependent density-functional theory. Phys. Rev. Lett. 98, 023001 (2007)
51. M. Baer, Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical
Intersections (Wiley, Hoboken, 2006)
52. V. Chernyak, S. Mukamel, Density-matrix representation of nonadiabatic couplings in timedependent density functional (TDDFT) theories. J. Chem. Phys. 112, 3572–3579 (2000)
53. R. Baer, Non-adiabatic couplings by time-dependent density functional theory. Chem. Phys.
Lett. 364, 75–79 (2002)
54. I. Tavernelli, B.F.E. Curchod, U. Rothlisberger, On nonadiabatic coupling vectors in timedependent density functional theory. J. Chem. Phys. 131, 196101 (2009)
167
32. B. Lasorne, M.A. Robb, G.A. Worth, Direct quantum dynamics using variational multiconfiguration Gaussian wavepackets. Implementation details and test case. Phys. Chem.
Chem. Phys. 9, 3210–3227 (2007)
33. T. Yonehara, S. Takahashi, K. Takatsuka, Non-Born–Oppenheimer electronic and nuclear
wavepacket dynamics. J. Chem. Phys. 130, 214113 (2009)
34. T. Yonehara, K. Takatsuka, Non-Born–Oppenheimer quantum chemistry on the fly with continuous path branching due to nonadiabatic and intense optical interactions. J. Chem. Phys.
132, 244102 (2010)
35. G. Granucci, M. Persico, A. Zoccante, Including quantum decoherence in surface hopping.
J. Chem. Phys. 133, 134111 (2010)
36. B.F.E. Curchod, I. Tavernelli, U. Rothlisberger, Trajectory-based solution of the nonadiabatic
quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.
Phys. Chem. Chem. Phys. 13, 3231–3236 (2011)
37. J. Caillat, J. Zanghellini, M. Kitzler, O. Koch, W. Kreuzer, A. Scrinzi, Correlated multielectron systems in strong laser fields: a multiconfiguration time-dependent Hartree-Fock
approach. Phys. Rev. A 71, 012712 (2005)
38. T. Yonehara, K. Takatsuka, Nonadiabatic electron wavepacket dynamics of molecules in an
intense optical field: an ab initio electronic state study. J. Chem. Phys. 128, 154104 (2008)
39. J. Kim, H. Tao, J.L. White, V.S. Petrovi´ c, T.J. Martinez, P.H. Bucksbaum, Control of
1,3-cyclohexadiene photoisomerization using light-induced conical intersections. J. Phys.
Chem. A
40. L. Wang, H.-D. Meyer, V. May, Femtosecond laser pulse control of multidimensional vibrational dynamics: computational studies on the pyrazine molecule. J. Chem. Phys. 125,
014102 (2006)
41. T.J. Penfold, G.A. Worth, C. Meier, Local control of multidimensional dynamics. Phys.
Chem. Chem. Phys. 12, 15616–15627 (2010)
42. C. Sanz-Sanz, G.W. Richings, G.A. Worth, Dynamic Stark control: model studies based on
the photodissociation of IBr. Faraday Discuss. 153, 275–291 (2011)
43. M. Schröder, J.-L. Carreon-Macedo, A. Brown, Implementation of an iterative algorithm for
optimal control of molecular dynamics into MCTDH. Phys. Chem. Chem. Phys. 10, 850–856
(2008)
44. M. Schröder, A. Brown, Realization of the cnot quantum gate operation in six-dimensional
ammonia using the OCT-MCTDH approach. J. Chem. Phys. 131, 034101 (2009)
45. R. Car, M. Parrinello, Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55, 2471–2474 (1985)
46. N. Doltsinis, D. Marx, First principles molecular dynamics involving excited states and nonadiabatic transitions. J. Theor. Comput. Chem. 1, 319–349 (2002)
47. D. Marx, J. Hutter (eds.), Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge University Press, Cambridge, 2009)
48. J.C. Tully, Molecular dynamics with electronic transitions. J. Chem. Phys. 93, 1061–1071
(1990)
49. N. Doltsinis, in Computational Nanoscience: Do It Yourself!, NIC Series, vol. 31 (John von
Neumann Institute for Computing, Jülich, 2006), pp. 389–409
50. E. Tapavicza, I. Tavernelli, U. Rothlisberger, Trajectory surface hopping within linear response time-dependent density-functional theory. Phys. Rev. Lett. 98, 023001 (2007)
51. M. Baer, Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical
Intersections (Wiley, Hoboken, 2006)
52. V. Chernyak, S. Mukamel, Density-matrix representation of nonadiabatic couplings in timedependent density functional (TDDFT) theories. J. Chem. Phys. 112, 3572–3579 (2000)
53. R. Baer, Non-adiabatic couplings by time-dependent density functional theory. Chem. Phys.
Lett. 364, 75–79 (2002)
54. I. Tavernelli, B.F.E. Curchod, U. Rothlisberger, On nonadiabatic coupling vectors in timedependent density functional theory. J. Chem. Phys. 131, 196101 (2009)