Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation
Journal Article
·
· Journal of Chemical Physics
The maximum entropy analytic continuation (MEAC) method is used to extend the range of accuracy of the linearized semiclassical initial value representation (LSC-IVR)/classical Wigner approximation for real time correlation functions. The LSC-IVR provides a very effective 'prior' for the MEAC procedure since it is very good for short times, exact for all time and temperature for harmonic potentials (even for correlation functions of nonlinear operators), and becomes exact in the classical high temperature limit. This combined MEAC+LSC/IVR approach is applied here to two highly nonlinear dynamical systems, a pure quartic potential in one dimensional and liquid para-hydrogen at two thermal state points (25K and 14K under nearly zero external pressure). The former example shows the MEAC procedure to be a very significant enhancement of the LSC-IVR, for correlation functions of both linear and nonlinear operators, and especially at low temperature where semiclassical approximations are least accurate. For liquid para-hydrogen, the LSC-IVR is seen already to be excellent at T = 25K, but the MEAC procedure produces a significant correction at the lower temperature (T = 14K). Comparisons are also made to how the MEAC procedure is able to provide corrections for other trajectory-based dynamical approximations when used as priors.
- Research Organization:
- Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
- Sponsoring Organization:
- Chemical Sciences Division
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 938520
- Report Number(s):
- LBNL-901E
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen
Linearized Semiclassical Initial Value Time Correlation FunctionsUsing the Thermal Gaussian Approximation: Applications to Condensed PhaseSystems
Real time correlation function in a single phase spaceintegral--beyond the linearized semiclassical initial valuerepresentation
Journal Article
·
Sat Mar 15 00:00:00 EDT 2008
· Journal of Chemical Physics
·
OSTI ID:927879
Linearized Semiclassical Initial Value Time Correlation FunctionsUsing the Thermal Gaussian Approximation: Applications to Condensed PhaseSystems
Journal Article
·
Tue Jul 10 00:00:00 EDT 2007
· Journal of Chemical Physics
·
OSTI ID:918573
Real time correlation function in a single phase spaceintegral--beyond the linearized semiclassical initial valuerepresentation
Journal Article
·
Tue Jul 10 00:00:00 EDT 2007
· Journal of Chemical Physics
·
OSTI ID:928591