14 Simulating Quantum Dynamics in Classical Nanoscale Environments
543
26. I. Horenko, C. Salzmann, B. Schmidt, C. Schütte, Quantum-classical Liouville approach to
molecular dynamics: surface hopping Gaussian phase-space packets. J. Chem. Phys. 117,
11075–11088 (2002)
27. C.Y. Hsieh, R. Kapral, J. Chem. Phys. 137, 22A507 (2012)
28. C.Y. Hsieh, R. Kapral, Analysis of the forward-backward trajectory solution for the mixed
quantum-classical Liouville equation. J. Chem. Phys. 138(13), 134110 (2013)
29. A.W. Jasper, C. Zhu, S. Nangia, D.G. Truhlar, Faraday Discuss. 127, 1 (2004)
30. C. Joachim, M.A. Ratner, Molecular electronics: some views on transport junctions and
beyond. Proc. Natl. Acad. Sci. U. S. A 102(25), 8801–8808 (2005)
31. R. Kapral, J. Phys. Condens. Matter. 27, 073201 (2015)
32. R. Kapral, Chem. Phys. 481, 77 (2016)
33. R. Kapral, G. Ciccotti, J. Chem. Phys. 110, 8919–8929 (1999)
34. R. Kapral, G. Ciccotti, Mixed quantum-classical dynamics. J. Chem. Phys. 110, 8919–8929
(1999)
35. A. Kelly, T.E. Markland, J. Chem. Phys. 139, 014104 (2013)
36. A. Kelly, T.E. Markland, Efficient and accurate surface hopping for long time nonadiabatic
quantum dynamics. J. Chem. Phys. 139(1), 014104 (2013)
37. A. Kelly, R. van Zon, J.M. Schofield, R. Kapral, J. Chem. Phys. 136, 084101 (2012)
38. K.L. Kelly, E. Coronado, L.L. Zhao, G.C. Schatz, The optical properties of metal nanoparticles:
the influence of size, shape, and dielectric environment. J. Phys. Chem. B 107, 668 (2003)
39. H. Kim, R. Kapral, Chem. Phys. Chem. 9, 470 (2008)
40. H. Kim, A. Nassimi, R. Kapral, J. Chem. Phys. 129, 084102 (2008)
41. H.W. Kim, Y.M. Rhee, J. Chem. Phys. 140, 184106 (2014)
42. S. Lal, S. Link, N.J. Halas, Nano-optics from sensing to waveguiding. Nat. Photon. 1, 641
(2007)
43. Z. Lin, I.V. Rubtsov, Constant-speed vibrational signaling along polyethyleneglycol chain up
to 60-Å distance. Proc. Natl. Acad. Sci. U. S. A. 109(5), 1413–1418 (2012)
44. J. Liu, G. Hanna, J. Phys. Chem. Lett. 9, 3928 (2018)
45. D. MacKernan, G. Ciccotti, R. Kapral, J. Chem. Phys. 116, 2346–2353 (2002)
46. D. MacKernan, G. Ciccotti, R. Kapral, Trotter-based simulation of quantum-classical dynamics. J. Phys. Chem. B 112, 424 (2008)
47. D. MacKernan, R. Kapral, G. Ciccotti, Sequential short-time propagation of quantum-classical
dynamics. J. Phys. Condens. Matter. 14, 9069–9076 (2002)
48. C.C. Martens, J. Phys. Chem. Lett. 7, 2610 (2016)
49. C.C. Martens, J. Fang, Semiclassical-limit molecular dynamics on multiple electronic surfaces.
J. Chem. Phys. 106, 4918 (1997)
50. C.C. Martens, J.Y. Fang, J. Chem. Phys. 106, 4918 (1997)
51. K.R. McEnery, M.S. Tame, S.A. Maier, M.S. Kim, Tunable negative permeability in a quantum
plasmonic metamaterial. Phys. Rev. A 89, 013822 (2014)
52. C.L. Nehl, J.H. Hafner, Shape-dependent plasmon resonances of gold nanoparticles. J. Mater.
Chem. 18, 2415 (2008)
53. S. Nielsen, R. Kapral, G. Ciccotti, Non-adiabatic dynamics in mixed quantum-classical
systems. J. Stat. Phys. 101, 225–242 (2000)
54. A. Nitzan, M.A. Ratner, Electron transport in molecular wire junctions. Science 300(5624),
1384–1389 (2003)
55. P.V. Parandekar, J.C. Tully, Detailed balance in Ehrenfest mixed quantum-classical dynamics.
J. Chem. Theory Comput. 2(2), 229–235 (2006)
56. M. Pelton, J. Aizpurua, G. Bryant, Metal-nanoparticle plasmonics. Laser Photon. Rev. 2, 136
(2008)
57. V. Pouthier, Energy transfer in finite-size exciton-phonon systems: confinement-enhanced
quantum decoherence. J. Chem. Phys. 137(11), 114702 (2012)
58. V. Pouthier, Vibrational exciton mediated quantum state transfer: simple model. Phys. Rev. B
85(21), 214303 (2012)
543
26. I. Horenko, C. Salzmann, B. Schmidt, C. Schütte, Quantum-classical Liouville approach to
molecular dynamics: surface hopping Gaussian phase-space packets. J. Chem. Phys. 117,
11075–11088 (2002)
27. C.Y. Hsieh, R. Kapral, J. Chem. Phys. 137, 22A507 (2012)
28. C.Y. Hsieh, R. Kapral, Analysis of the forward-backward trajectory solution for the mixed
quantum-classical Liouville equation. J. Chem. Phys. 138(13), 134110 (2013)
29. A.W. Jasper, C. Zhu, S. Nangia, D.G. Truhlar, Faraday Discuss. 127, 1 (2004)
30. C. Joachim, M.A. Ratner, Molecular electronics: some views on transport junctions and
beyond. Proc. Natl. Acad. Sci. U. S. A 102(25), 8801–8808 (2005)
31. R. Kapral, J. Phys. Condens. Matter. 27, 073201 (2015)
32. R. Kapral, Chem. Phys. 481, 77 (2016)
33. R. Kapral, G. Ciccotti, J. Chem. Phys. 110, 8919–8929 (1999)
34. R. Kapral, G. Ciccotti, Mixed quantum-classical dynamics. J. Chem. Phys. 110, 8919–8929
(1999)
35. A. Kelly, T.E. Markland, J. Chem. Phys. 139, 014104 (2013)
36. A. Kelly, T.E. Markland, Efficient and accurate surface hopping for long time nonadiabatic
quantum dynamics. J. Chem. Phys. 139(1), 014104 (2013)
37. A. Kelly, R. van Zon, J.M. Schofield, R. Kapral, J. Chem. Phys. 136, 084101 (2012)
38. K.L. Kelly, E. Coronado, L.L. Zhao, G.C. Schatz, The optical properties of metal nanoparticles:
the influence of size, shape, and dielectric environment. J. Phys. Chem. B 107, 668 (2003)
39. H. Kim, R. Kapral, Chem. Phys. Chem. 9, 470 (2008)
40. H. Kim, A. Nassimi, R. Kapral, J. Chem. Phys. 129, 084102 (2008)
41. H.W. Kim, Y.M. Rhee, J. Chem. Phys. 140, 184106 (2014)
42. S. Lal, S. Link, N.J. Halas, Nano-optics from sensing to waveguiding. Nat. Photon. 1, 641
(2007)
43. Z. Lin, I.V. Rubtsov, Constant-speed vibrational signaling along polyethyleneglycol chain up
to 60-Å distance. Proc. Natl. Acad. Sci. U. S. A. 109(5), 1413–1418 (2012)
44. J. Liu, G. Hanna, J. Phys. Chem. Lett. 9, 3928 (2018)
45. D. MacKernan, G. Ciccotti, R. Kapral, J. Chem. Phys. 116, 2346–2353 (2002)
46. D. MacKernan, G. Ciccotti, R. Kapral, Trotter-based simulation of quantum-classical dynamics. J. Phys. Chem. B 112, 424 (2008)
47. D. MacKernan, R. Kapral, G. Ciccotti, Sequential short-time propagation of quantum-classical
dynamics. J. Phys. Condens. Matter. 14, 9069–9076 (2002)
48. C.C. Martens, J. Phys. Chem. Lett. 7, 2610 (2016)
49. C.C. Martens, J. Fang, Semiclassical-limit molecular dynamics on multiple electronic surfaces.
J. Chem. Phys. 106, 4918 (1997)
50. C.C. Martens, J.Y. Fang, J. Chem. Phys. 106, 4918 (1997)
51. K.R. McEnery, M.S. Tame, S.A. Maier, M.S. Kim, Tunable negative permeability in a quantum
plasmonic metamaterial. Phys. Rev. A 89, 013822 (2014)
52. C.L. Nehl, J.H. Hafner, Shape-dependent plasmon resonances of gold nanoparticles. J. Mater.
Chem. 18, 2415 (2008)
53. S. Nielsen, R. Kapral, G. Ciccotti, Non-adiabatic dynamics in mixed quantum-classical
systems. J. Stat. Phys. 101, 225–242 (2000)
54. A. Nitzan, M.A. Ratner, Electron transport in molecular wire junctions. Science 300(5624),
1384–1389 (2003)
55. P.V. Parandekar, J.C. Tully, Detailed balance in Ehrenfest mixed quantum-classical dynamics.
J. Chem. Theory Comput. 2(2), 229–235 (2006)
56. M. Pelton, J. Aizpurua, G. Bryant, Metal-nanoparticle plasmonics. Laser Photon. Rev. 2, 136
(2008)
57. V. Pouthier, Energy transfer in finite-size exciton-phonon systems: confinement-enhanced
quantum decoherence. J. Chem. Phys. 137(11), 114702 (2012)
58. V. Pouthier, Vibrational exciton mediated quantum state transfer: simple model. Phys. Rev. B
85(21), 214303 (2012)