176
5 Fast Nonadiabatic Dynamics
2. Cederbaum, L.S.: Born-Oppenheimer approximation and beyond. In: Domcke, W., Yarkony,
D.R., Köppel, H. (eds.) Conical Intersections. Electronic Structure, Dynamics & Spectroscopy.
World Scientific, Singapore (2004)
3. Köppel, H.: Diabatic representation: methods for the construction of diabatic electronic states.
In: Domcke, W., Yarkony, D. R., Köppel, H. (eds.) Conical Intersections. Electronic Structure,
Dynamics & Spectroscopy. World Scientific, Singapore (2004)
4. Mead, C.A., Truhlar, D.G.: Conditions for the definition of a strictly diabatic electronic basis
for molecular systems. J. Chem. Phys. 77, 6090–6098 (1982)
5. Eisfeld, W., Vieuxmaire, O., Viel, A.: Full dimensional diabatic potential energy surfaces
including dissociation: the 2 E state of NO 3 . J. Chem. Phys. 140, 224109 (2014)
6. Nikitin, E.E.: Nonadiabatic transitions: what we learned from old masters and how much we
owe them. Annu. Rev. Phys. Chem. 50, 1–21 (1999)
7. Nakamura, H.: Nonadiabatic Transition. Concepts, Basic Theories and Applications. World
Scientific, Singapore (2012)
8. Yarkony, D.R.: Conical intersections: their description and consequences. In: Domcke, W.,
Yarkony, D. R., Köppel, H. (eds.) Conical Intersections. Electronic Structure, Dynamics &
Spectroscopy. World Scientific, Singapore (2004)
9. Granucci, G., Persico, M., Spighi, G.: Surface hopping trajectory simulations with spin-orbit
and dynamical couplings. J. Chem. Phys. 137, 22A501/1-9 (2012)
10. Sakurai, J.J.: Modern Quantum Mechanics. Addison-Wesley, Reading (1994)
11. Mead, C.A.: The geometric phase in molecular systems. Rev. Mod. Phys. 61, 51–85 (1984)
12. Berry, M.V.: Quantal phase factors accompanying adiabatic changes. Proc. R. Soc. Lond. A
392, 45–57 (1984)
13. Child, M.S.: Early perspectives on geometric phase. Adv. Chem. Phys. 124, 1–38 (2002)
14. Longuet-Higgins, H.C.: Some recent developments in the theory of molecular energy levels.
Adv. Spectrosc. 2, 429–472 (1961)
15. Jahn, H.A., Teller, E.: Stability of polyatomic molecules in degenerate electronic states. I–
Orbital degeneracy. Proc. R. Soc. Lond. A 161, 220-235 (1937)
16. Merzbacher, E.: Quantum Mechanics. Wiley, New York (1998)
17. Persico, M., Granucci, G.: An overview of nonadiabatic dynamics simulations methods, with
focus on the direct approach versus the fitting of potential energy surfaces. Theor. Chem. Acc.
133, 1526 (2014)
18. Tavernelli, I.: Nonadiabatic molecular dynamics simulations: synergies between theory and
experiments. Acc. Chem. Res. 48, 792–800 (2015)
19. Meyer, H.D., Gatti, F., Worth, G.A.: Multidimensional Quantum Dynamics: MCTDH Theory
and Applications. Wiley-VCH, Weinheim (2009)
20. Raab, A.: On the Dirac-Frenkel/McLachlan variational principle. Chem. Phys. Lett. 319, 674–
678 (2000)
21. Reed, M., Simon, B.: Methods of Modern Mathematical Physics. I: Functional Analysis. Academic Press, San Diego (1980)
22. Lasorne, B., Worth, G.A., Robb, M.A.: Excited-state dynamics. WIREs Comput. Mol. Sci. 1,
460–475 (2011)
23. Römer, S., Ruckenbauer, M., Burghardt, I.: Gaussian-based multiconfiguration time-dependent
Hartree: a two-layer approach. I. Theory. J. Chem. Phys. 138, 064106 (2013)
24. Richings, G.W., Polyak, I., Spinlove, K.E., Worth, G.A., Burghardt, I., Lasorne, B.: Quantum
dynamics simulations using Gaussian wavepackets: the vMCG method. Int. Rev. Phys. Chem.
34, 269–308 (2015)
25. Ben-Nun, M., Quenneville, J., Martínez, T.J.: Ab initio multiple spawning: photochemistry
from first principles quantum molecular dynamics. J. Phys. Chem. A 104, 5161–5175 (2000)
26. Wang, L., Akimov, A., Prezhdo, O.V.: Recent progress in surface hopping: 2011–2015. J.
Chem. Phys. Lett. 7, 2100–2112 (2016)
27. Subotnik, J.E., Jain, A., Landry, B., Petit, A., Ouyang, W., Bellonzi, N.: Understanding the
surface hopping view of electronic transitions and decoherence. Annu. Rev. Phys. Chem. 67,
387–417 (2016)
5 Fast Nonadiabatic Dynamics
2. Cederbaum, L.S.: Born-Oppenheimer approximation and beyond. In: Domcke, W., Yarkony,
D.R., Köppel, H. (eds.) Conical Intersections. Electronic Structure, Dynamics & Spectroscopy.
World Scientific, Singapore (2004)
3. Köppel, H.: Diabatic representation: methods for the construction of diabatic electronic states.
In: Domcke, W., Yarkony, D. R., Köppel, H. (eds.) Conical Intersections. Electronic Structure,
Dynamics & Spectroscopy. World Scientific, Singapore (2004)
4. Mead, C.A., Truhlar, D.G.: Conditions for the definition of a strictly diabatic electronic basis
for molecular systems. J. Chem. Phys. 77, 6090–6098 (1982)
5. Eisfeld, W., Vieuxmaire, O., Viel, A.: Full dimensional diabatic potential energy surfaces
including dissociation: the 2 E state of NO 3 . J. Chem. Phys. 140, 224109 (2014)
6. Nikitin, E.E.: Nonadiabatic transitions: what we learned from old masters and how much we
owe them. Annu. Rev. Phys. Chem. 50, 1–21 (1999)
7. Nakamura, H.: Nonadiabatic Transition. Concepts, Basic Theories and Applications. World
Scientific, Singapore (2012)
8. Yarkony, D.R.: Conical intersections: their description and consequences. In: Domcke, W.,
Yarkony, D. R., Köppel, H. (eds.) Conical Intersections. Electronic Structure, Dynamics &
Spectroscopy. World Scientific, Singapore (2004)
9. Granucci, G., Persico, M., Spighi, G.: Surface hopping trajectory simulations with spin-orbit
and dynamical couplings. J. Chem. Phys. 137, 22A501/1-9 (2012)
10. Sakurai, J.J.: Modern Quantum Mechanics. Addison-Wesley, Reading (1994)
11. Mead, C.A.: The geometric phase in molecular systems. Rev. Mod. Phys. 61, 51–85 (1984)
12. Berry, M.V.: Quantal phase factors accompanying adiabatic changes. Proc. R. Soc. Lond. A
392, 45–57 (1984)
13. Child, M.S.: Early perspectives on geometric phase. Adv. Chem. Phys. 124, 1–38 (2002)
14. Longuet-Higgins, H.C.: Some recent developments in the theory of molecular energy levels.
Adv. Spectrosc. 2, 429–472 (1961)
15. Jahn, H.A., Teller, E.: Stability of polyatomic molecules in degenerate electronic states. I–
Orbital degeneracy. Proc. R. Soc. Lond. A 161, 220-235 (1937)
16. Merzbacher, E.: Quantum Mechanics. Wiley, New York (1998)
17. Persico, M., Granucci, G.: An overview of nonadiabatic dynamics simulations methods, with
focus on the direct approach versus the fitting of potential energy surfaces. Theor. Chem. Acc.
133, 1526 (2014)
18. Tavernelli, I.: Nonadiabatic molecular dynamics simulations: synergies between theory and
experiments. Acc. Chem. Res. 48, 792–800 (2015)
19. Meyer, H.D., Gatti, F., Worth, G.A.: Multidimensional Quantum Dynamics: MCTDH Theory
and Applications. Wiley-VCH, Weinheim (2009)
20. Raab, A.: On the Dirac-Frenkel/McLachlan variational principle. Chem. Phys. Lett. 319, 674–
678 (2000)
21. Reed, M., Simon, B.: Methods of Modern Mathematical Physics. I: Functional Analysis. Academic Press, San Diego (1980)
22. Lasorne, B., Worth, G.A., Robb, M.A.: Excited-state dynamics. WIREs Comput. Mol. Sci. 1,
460–475 (2011)
23. Römer, S., Ruckenbauer, M., Burghardt, I.: Gaussian-based multiconfiguration time-dependent
Hartree: a two-layer approach. I. Theory. J. Chem. Phys. 138, 064106 (2013)
24. Richings, G.W., Polyak, I., Spinlove, K.E., Worth, G.A., Burghardt, I., Lasorne, B.: Quantum
dynamics simulations using Gaussian wavepackets: the vMCG method. Int. Rev. Phys. Chem.
34, 269–308 (2015)
25. Ben-Nun, M., Quenneville, J., Martínez, T.J.: Ab initio multiple spawning: photochemistry
from first principles quantum molecular dynamics. J. Phys. Chem. A 104, 5161–5175 (2000)
26. Wang, L., Akimov, A., Prezhdo, O.V.: Recent progress in surface hopping: 2011–2015. J.
Chem. Phys. Lett. 7, 2100–2112 (2016)
27. Subotnik, J.E., Jain, A., Landry, B., Petit, A., Ouyang, W., Bellonzi, N.: Understanding the
surface hopping view of electronic transitions and decoherence. Annu. Rev. Phys. Chem. 67,
387–417 (2016)