542
G. Hanna and A. Sergi
References
1. F. Agostini, S.K. Min, A. Abedi, E.K.U. Gross, J. Chem. Theory Comput. 12, 2127 (2016)
2. I.V. Aleksandrov, Z. Naturforsch. A 36, 902 (1981)
3. S.M. Bai, W.W. Xie, Q. Shi, J. Phys. Chem. A 118, 9262 (2014)
4. A. Bastida, C. Cruz, J. Zúñiga, A. Requena, B. Miguel, The Ehrenfest method with quantum
corrections to simulate the relaxation of molecules in solution: equilibrium and dynamics. J.
Chem. Phys. 126(1), 014503 (2007)
5. M.J. Bedard-Hearn, R.E. Larsen, B.J. Schwartz, J. Chem. Phys. 123, 234106 (2005)
6. E.R. Bittner, P.J. Rossky, Quantum decoherence in mixed quantum-classical systems: nonadiabatic processes. J. Chem. Phys. 103, 8130–8143 (1995)
7. E.R. Bittner, B.J. Schwartz, P.J. Rossky, Quantum decoherence: a consistent histories treatment
of condensed phase non-adiabatic quantum molecular dynamics. J. Mol. Struct. Theochem
389, 203–216 (1997)
8. S. Bose, Quantum communication through an unmodulated spin chain. Phys. Rev. Lett. 91(20),
207901 (2003)
9. J.G. Bouillard, W. Dickson, D.P. O’Connor, G.A. Wurtz, A.V. Zayats, Low-temperature
plasmonics of metallic nanostructures. Nano Lett. 12, 1561 (2012)
10. C. Brooksby, O.V. Prezhdo, Quantized mean-field approximation. Chem. Phys. Lett. 346, 463–
469 (2001)
11. X. Chen, S. Li, C. Xue, M.J. Banholzer, G.C. Schatz, C.A. Mirkin, Plasmonic focusing in
rod-sheath heteronanostructures. ACS Nano 3, 87 (2009)
12. D. Dell’Angelo, G. Hanna, Self-consistent filtering scheme for efficient calculations of
observables via the mixed quantum-classical liouville approach. J. Chem. Theory Comput.
12, 477–485 (2016)
13. D. Dell’Angelo, G. Hanna, Using multi-state transition filtering to improve the accuracy of
expectation values via mixed quantum-classical Liouville dynamics. AIP Conf. Proc. 1790,
020009(1)–020009(4) (2016)
14. D. Dell’Angelo, G. Hanna, Importance of eigenvector sign consistency in computations of
expectation values via mixed quantum-classical surface-hopping dynamics. Theor. Chem. Acc.
136, 75 (2017)
15. D. Dell’Angelo, G. Hanna, On the performance of multi-state transition filtering in mixed
quantum-classical Liouville surface-hopping simulations: beyond two- and three-state quantum subsystems. Theor. Chem. Acc. 137, 15 (2018)
16. A. Donoso, D. Kohen, C.C. Martens, Simulation of nonadiabatic wave packet interferometry
using classical trajectories. J. Chem. Phys. 112, 7345 (2000)
17. A. Donoso, C.C. Martens, Simulation of coherent nonadiabatic dynamics using classical
trajectories. J. Phys. Chem. A 102, 4291–4300 (1998)
18. A. Donoso, C.C. Martens, Semiclassical multistate Liouville dynamics in the adiabatic
representation. J. Chem. Phys. 112, 3980 (2000)
19. L.F. Errea, L. Fernández, A. Macías, L. Méndez, I. Rabadán, A. Riera, Sign-consistent
dynamical couplings between ab initio three-center wave functions. J. Chem. Phys. 121(4),
1663–1669 (2004)
20. S.A. Fischer, C.T. Chapman, X. Li, J. Chem. Phys. 135, 144102 (2011)
21. H. Freedman, G. Hanna, Mixed quantum-classical Liouville simulation of vibrational energy
transfer in a model alpha-helix at 300 K. Chem. Phys. 477, 74–87 (2016)
22. V.I. Gerasimenko, Theor. Math. Phys. 50, 77 (1982)
23. G. Hanna, R. Kapral, Quantum-classical Liouville dynamics of nonadiabatic proton transfer.
J. Chem. Phys. 122, 244505 (2005)
24. G.J. Hedley, A. Ruseckas, I.D. Samuel, Light harvesting for organic photovoltaics. Chem. Rev.
117(2), 796–837 (2016)
25. I. Horenko, C. Salzmann, B. Schmidt, C. Schütte, J. Chem. Phys. 117, 11075 (2002)
G. Hanna and A. Sergi
References
1. F. Agostini, S.K. Min, A. Abedi, E.K.U. Gross, J. Chem. Theory Comput. 12, 2127 (2016)
2. I.V. Aleksandrov, Z. Naturforsch. A 36, 902 (1981)
3. S.M. Bai, W.W. Xie, Q. Shi, J. Phys. Chem. A 118, 9262 (2014)
4. A. Bastida, C. Cruz, J. Zúñiga, A. Requena, B. Miguel, The Ehrenfest method with quantum
corrections to simulate the relaxation of molecules in solution: equilibrium and dynamics. J.
Chem. Phys. 126(1), 014503 (2007)
5. M.J. Bedard-Hearn, R.E. Larsen, B.J. Schwartz, J. Chem. Phys. 123, 234106 (2005)
6. E.R. Bittner, P.J. Rossky, Quantum decoherence in mixed quantum-classical systems: nonadiabatic processes. J. Chem. Phys. 103, 8130–8143 (1995)
7. E.R. Bittner, B.J. Schwartz, P.J. Rossky, Quantum decoherence: a consistent histories treatment
of condensed phase non-adiabatic quantum molecular dynamics. J. Mol. Struct. Theochem
389, 203–216 (1997)
8. S. Bose, Quantum communication through an unmodulated spin chain. Phys. Rev. Lett. 91(20),
207901 (2003)
9. J.G. Bouillard, W. Dickson, D.P. O’Connor, G.A. Wurtz, A.V. Zayats, Low-temperature
plasmonics of metallic nanostructures. Nano Lett. 12, 1561 (2012)
10. C. Brooksby, O.V. Prezhdo, Quantized mean-field approximation. Chem. Phys. Lett. 346, 463–
469 (2001)
11. X. Chen, S. Li, C. Xue, M.J. Banholzer, G.C. Schatz, C.A. Mirkin, Plasmonic focusing in
rod-sheath heteronanostructures. ACS Nano 3, 87 (2009)
12. D. Dell’Angelo, G. Hanna, Self-consistent filtering scheme for efficient calculations of
observables via the mixed quantum-classical liouville approach. J. Chem. Theory Comput.
12, 477–485 (2016)
13. D. Dell’Angelo, G. Hanna, Using multi-state transition filtering to improve the accuracy of
expectation values via mixed quantum-classical Liouville dynamics. AIP Conf. Proc. 1790,
020009(1)–020009(4) (2016)
14. D. Dell’Angelo, G. Hanna, Importance of eigenvector sign consistency in computations of
expectation values via mixed quantum-classical surface-hopping dynamics. Theor. Chem. Acc.
136, 75 (2017)
15. D. Dell’Angelo, G. Hanna, On the performance of multi-state transition filtering in mixed
quantum-classical Liouville surface-hopping simulations: beyond two- and three-state quantum subsystems. Theor. Chem. Acc. 137, 15 (2018)
16. A. Donoso, D. Kohen, C.C. Martens, Simulation of nonadiabatic wave packet interferometry
using classical trajectories. J. Chem. Phys. 112, 7345 (2000)
17. A. Donoso, C.C. Martens, Simulation of coherent nonadiabatic dynamics using classical
trajectories. J. Phys. Chem. A 102, 4291–4300 (1998)
18. A. Donoso, C.C. Martens, Semiclassical multistate Liouville dynamics in the adiabatic
representation. J. Chem. Phys. 112, 3980 (2000)
19. L.F. Errea, L. Fernández, A. Macías, L. Méndez, I. Rabadán, A. Riera, Sign-consistent
dynamical couplings between ab initio three-center wave functions. J. Chem. Phys. 121(4),
1663–1669 (2004)
20. S.A. Fischer, C.T. Chapman, X. Li, J. Chem. Phys. 135, 144102 (2011)
21. H. Freedman, G. Hanna, Mixed quantum-classical Liouville simulation of vibrational energy
transfer in a model alpha-helix at 300 K. Chem. Phys. 477, 74–87 (2016)
22. V.I. Gerasimenko, Theor. Math. Phys. 50, 77 (1982)
23. G. Hanna, R. Kapral, Quantum-classical Liouville dynamics of nonadiabatic proton transfer.
J. Chem. Phys. 122, 244505 (2005)
24. G.J. Hedley, A. Ruseckas, I.D. Samuel, Light harvesting for organic photovoltaics. Chem. Rev.
117(2), 796–837 (2016)
25. I. Horenko, C. Salzmann, B. Schmidt, C. Schütte, J. Chem. Phys. 117, 11075 (2002)