Exponential split operator methods for solving coupled time‐dependent Schrödinger equations
AD Bandrauk, H Shen - The Journal of chemical physics, 1993 - pubs.aip.org
Coherent excitation of molecules with laser pulses are usually described by coupled time-
dependent linear parabolic partial differential equations, ie, Schr6dinger equations …
dependent linear parabolic partial differential equations, ie, Schr6dinger equations …
[BOOK][B] Chemical Dynamics at Low Temperatures, Volume 88
VA Benderskii, DE Makarov, CA Wight - 2009 - books.google.com
The first unified treatment of experimental and theoreticaladvances in low-temperature
chemistry Chemical Dynamics at LowTemperatures is a landmark publication. For the first …
chemistry Chemical Dynamics at LowTemperatures is a landmark publication. For the first …
Improved Feynman propagators on a grid and non-adiabatic corrections within the path integral framework
N Makri - Chemical physics letters, 1992 - Elsevier
The idea of using a good representation as the zeroth order description of a problem, which
is widely used in perturbation theory and in basis set calculations, is extended to the path …
is widely used in perturbation theory and in basis set calculations, is extended to the path …
Feynman path integration in quantum dynamics
N Makri - Computer physics communications, 1991 - Elsevier
This article discusses the use of path integral techniques for the study of dynamical
processes in many-body quantum systems. Recently developed approaches are described …
processes in many-body quantum systems. Recently developed approaches are described …
Equilibrium and dynamical Fourier path integral methods
Equilibrium and dynamical Fourier path integral methods Page 69 EQUILIBRIUM AND
DYNAMICAL FOURIER PATH INTEGRAL METHODS JD DOLL Department of Chemistry …
DYNAMICAL FOURIER PATH INTEGRAL METHODS JD DOLL Department of Chemistry …
Stochastic solution to highly nonlocal actions: the polaron problem
C Alexandrou, R Rosenfelder - Physics reports, 1992 - Elsevier
A stochastic technique for highly nonlocal actions has been developed and applied to the
Fröhlich Hamiltonian describing an optical polaron. The energy and the effective mass of the …
Fröhlich Hamiltonian describing an optical polaron. The energy and the effective mass of the …
Path-integral virial estimator based on the scaling of fluctuation coordinates: Application to quantum clusters with fourth-order propagators
TM Yamamoto - The Journal of chemical physics, 2005 - pubs.aip.org
We first show that a simple scaling of fluctuation coordinates defined in terms of a given
reference point gives the conventional virial estimator in discretized path integral, where …
reference point gives the conventional virial estimator in discretized path integral, where …
[BOOK][B] Mathematical challenges from theoretical/computational chemistry
National Research Council, Division on Engineering… - 1995 - books.google.com
Computational methods are rapidly becoming major tools of theoretical, pharmaceutical,
materials, and biological chemists. Accordingly, the mathematical models and numerical …
materials, and biological chemists. Accordingly, the mathematical models and numerical …
Transition state theory, Siegert eigenstates, and quantum mechanical reaction rates
T Seideman, WH Miller - The Journal of chemical physics, 1991 - pubs.aip.org
The ''good''action variables associated with a transition state (ie, the saddle point of a
potential energy surface), on which a general semiclassical transition state theory is based …
potential energy surface), on which a general semiclassical transition state theory is based …
Quantum Mechanical Pressure-Dependent Reaction and Recombination Rates for O + OH → H + O2, HO2
We extend recent flux− flux autocorrelation function methods for the direct computation of
thermal reaction rate constants and unimolecular recombination rates to the case where …
thermal reaction rate constants and unimolecular recombination rates to the case where …