TITLE

Dynamics and relaxation in interacting systems: Semigroup methods

AUTHOR(S)
Kosloff, Ronnie; Ratner, Mark A.; Davis, William B.
PUB. DATE
May 1997
SOURCE
Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p7036
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Reports on findings of a dynamical study of chemical systems whose evolution is governed by quantum mechanics. Quantum dynamics and relaxation; Two-site electron transfer; Evaluation of eigenvalues and evolution.
ACCESSION #
4298929

 

Related Articles

  • Decoherent histories and nonadiabatic quantum molecular dynamics simulations. Bittner, Eric R.; Rossky, Peter J. // Journal of Chemical Physics;11/22/1997, Vol. 107 Issue 20, p8611 

    Explores the role of quantum coherence loss in mixed quantum-classical dynamical systems in the context of the theory of quantum decoherence. Theory based on the consistent histories interpretation of quantum mechanics; Profound effect of coherences between alternative histories on the...

  • A quantum model for water: Equilibrium and dynamical properties. Lobaugh, J.; Voth, Gregory A. // Journal of Chemical Physics;2/8/1997, Vol. 106 Issue 6, p2400 

    Discusses the application of path integral molecular dynamics and centroid molecular dynamics to study and modify an empirical flexible model for water called the simple point charge/flexible model. Calculation of the quantum structural, thermodynamic and dynamical properties; Use of centroid...

  • Semiclassical statistical mechanics of two-dimensional fluid mixture of hard disks. Mishra, B. M.; Sinha, S. K. // Journal of Mathematical Physics;Mar1985, Vol. 26 Issue 3, p495 

    High-temperature expansions for the density-independent part of the radial distribution function and the first-order density correction to it are obtained for a two-dimensional binary mixture of hard disks. The ‘‘excess’’ quantum corrections to the second and third...

  • What is the best semiclassical method for photochemical dynamics of systems with conical.... Topaler, Maria S.; Allison, Thomas C. // Journal of Chemical Physics;9/1/1998, Vol. 109 Issue 9, p3321 

    Presents a systematic test of general semiclassical procedures for theoretical treatment of multistate molecular processes. Comparison of predictions to accurate quantal results for two-state model reactions with conical intersections; Assessment of options for extracting final-state information.

  • Spectra of Regular Quantum Graphs. Dabaghian, Yu.; Jensen, R. V.; Blümel, R. // Journal of Experimental & Theoretical Physics;Jun2002, Vol. 94 Issue 6, p1201 

    We consider a class of simple quasi-one-dimensional classically nonintegrable systems that capture the essence of the periodic orbit structure of general hyperbolic nonintegrable dynamical systems. Their behavior is sufficiently simple to allow a detailed investigation of both classical and...

  • Molecular dynamics algorithm for multiple time scales: Systems with long range forces. Tuckerman, Mark E.; Berne, Bruce J.; Martyna, Glenn J. // Journal of Chemical Physics;5/15/1991, Vol. 94 Issue 10, p6811 

    A frequently encountered problem in molecular dynamics is how to treat the long times that are required to simulate condensed systems consisting of particles interacting through long range forces. Standard methods require the calculation of the forces at every time step. Because each particle...

  • Molecular dynamics simulations of Hg[sup 2+] in aqueous solution including N-body effects. Kritayakornupong, Chinapong; Rode, Bernd M. // Journal of Chemical Physics;3/15/2003, Vol. 118 Issue 11, p5065 

    Pair-potential, three-body corrected and combined ab initio quantum mechanics/molecular mechanics molecular dynamics (QM/MM-MD) simulations have been performed for Hg[sup 2+] in water. The ion's hydration structure was evaluated in terms of radial distribution functions, coordination numbers,...

  • An arbitrary Lagrangian–Eulerian approach to solving the quantum hydrodynamic equations of motion: Equidistribution with “smart” springs. Trahan, Corey J.; Wyatt, Robert E. // Journal of Chemical Physics;3/15/2003, Vol. 118 Issue 11, p4784 

    Recently, the quantum trajectory method (QTM) has been utilized in solving several quantum mechanical wave packet scattering problems including barrier transmission and electronic nonadiabatic dynamics. By propagating the real-valued action and amplitude functions in the Lagrangian frame, only a...

  • Molecular dynamics algorithm for condensed systems with multiple time scales. Tuckerman, Mark E.; Martyna, Glenn J.; Berne, Bruce J. // Journal of Chemical Physics;7/15/1990, Vol. 93 Issue 2, p1287 

    A frequently encountered problem in molecular dynamics simulations is the long runs required to study condensed systems consisting of both high frequency and low frequency degrees of freedom. Standard integrators require the choice of time step sufficiently small to guarantee stable solution of...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics