Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

A new semiclassical approach that constructs the full semiclassical Green’s function propagation of any initial wave function directly from an ensemble of real trajectories, without root searching, is presented. Each trajectory controls a cell of initial conditions in phase space, but the cell area is not constrained by Planck’s constant. The method is shown to be accurate for rather long times in anharmonic oscillators, indicating the semiclassical time-dependent Green’s function is clearly worthy of more study. The evolution of wave functions in anharmonic potentials is examined and a spectrum from the semiclassical correlation function is calculated, comparing with exact fast Fourier transform results.

Bibliography

Heller, E. J. (1991). Cellular dynamics: A new semiclassical approach to time-dependent quantum mechanics. The Journal of Chemical Physics, 94(4), 2723–2729.

Authors 1
  1. Eric J. Heller (first)
References 45 Referenced 338
  1. 10.1063/1.430620 / J. Chem. Phys. (1975)
  2. 10.1016/0009-2614(75)85284-5 / Chem. Phys. Lett. (1975)
  3. 10.1063/1.431911 / J. Chem. Phys. (1976)
  4. 10.1063/1.453647 / J. Chem. Phys. (1987)
  5. 10.1063/1.455714 / J. Chem. Phys. (1988)
  6. 10.1063/1.455669 / J. Chem. Phys. (1988)
  7. {'key': '2024021010455815300_r1f', 'first-page': '7317', 'volume': '89', 'year': '1989', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1989)
  8. {'key': '2024021010455815300_r1g', 'first-page': '7317', 'volume': '89', 'year': '1989', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1989)
  9. 10.1063/1.456759 / J. Chem. Phys. (1989)
  10. 10.1016/0009-2614(82)83244-2 / Chem. Phys. Lett. (1982)
  11. 10.1016/0009-2614(85)85353-7 / Chem. Phys. Lett. (1985)
  12. 10.1063/1.450885 / J. Chem. Phys. (1986)
  13. 10.1063/1.449204 / J. Chem. Phys. (1985)
  14. 10.1016/0009-2614(85)85353-7 / Chem. Phys. Lett. (1985)
  15. 10.1063/1.451150 / J. Chem. Phys. (1986)
  16. 10.1063/1.457631 / J. Chem. Phys. (1989)
  17. 10.1063/1.455909 / J. Chem. Phys. (1989)
  18. 10.1063/1.456156 / J. Chem. Phys. (1989)
  19. {'key': '2024021010455815300_r8', 'first-page': '3', 'volume': '122', 'year': '1985', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1985)
  20. 10.1063/1.454993 / J. Chem. Phys. (1988)
  21. 10.1063/1.447127 / J. Chem. Phys. (1984)
  22. 10.1016/0009-2614(84)85724-3 / Chem. Phys. Lett. (1984)
  23. 10.1063/1.457236 / J. Chem. Phys. (1989)
  24. 10.1016/0370-1573(86)90103-1 / Phys. Rep. (1986)
  25. 10.1063/1.445959 / J. Chem. Phys. (1983)
  26. 10.1016/0021-9991(83)90015-3 / J. Comp. Phys. (1983)
  27. {'key': '2024021010455815300_r14', 'first-page': '129', 'volume': '10', 'year': '1976', 'journal-title': 'Appl. Phys.'} / Appl. Phys. (1976)
  28. 10.1016/0021-9991(82)90091-2 / J. Comp. Phys. (1982)
  29. 10.1063/1.457851 / J. Chem. Phys. (1990)
  30. 10.1063/1.452672 / J. Chem. Phys. (1987)
  31. 10.1063/1.454707 / J. Chem. Phys. (1988)
  32. 10.1063/1.456410 / J. Chem. Phys. (1989)
  33. {'key': '2024021010455815300_r16c', 'first-page': '6903', 'volume': '90', 'year': '1987', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1987)
  34. 10.1063/1.455952 / J. Chem. Phys. (1989)
  35. 10.1146/annurev.pc.40.100189.002345 / Ann. Rev. Phys. Chem. (1989)
  36. 10.1063/1.451548 / J. Chem. Phys. (1986)
  37. 10.1063/1.433238 / J. Chem. Phys. (1976)
  38. 10.1021/j100453a001 / J. Chem. Phys. (1980)
  39. 10.1063/1.444412 / J. Chem. Phys. (1982)
  40. 10.1002/qua.560310507 / Int. J. Quantum Chem. (1987)
  41. 10.1063/1.1727480 / J. Chem. Phys. (1966)
  42. 10.1063/1.1840683 / J. Chem. Phys. (1967)
  43. 10.1063/1.1677217 / J. Chem. Phys. (1972)
  44. {'key': '2024021010455815300_r23', 'first-page': '69', 'volume': '25', 'year': '1974', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1974)
  45. {'key': '2024021010455815300_r24', 'first-page': '26', 'volume': '122', 'year': '1976', 'journal-title': 'Ann. Phys. (NY)'} / Ann. Phys. (NY) (1976)
Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 8:40 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 7:33 a.m.)
Indexed 1 month ago (July 28, 2025, 5:20 p.m.)
Issued 34 years, 6 months ago (Feb. 15, 1991)
Published 34 years, 6 months ago (Feb. 15, 1991)
Published Print 34 years, 6 months ago (Feb. 15, 1991)
Funders 0

None

@article{Heller_1991, title={Cellular dynamics: A new semiclassical approach to time-dependent quantum mechanics}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.459848}, DOI={10.1063/1.459848}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Heller, Eric J.}, year={1991}, month=feb, pages={2723–2729} }