TITLE

Optimal control of molecular dynamics via two-photon processes

AUTHOR(S)
Yan, YiJing
PUB. DATE
January 1994
SOURCE
Journal of Chemical Physics;1/15/1994, Vol. 100 Issue 2, p1094
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The theory of optimal control of molecular dynamics via a two-photon process is developed in terms of the density matrix in Liouville space. Applications are made to the generalized Tannor–Rice pump-dump molecular control scheme involving two and three electronic states. The solutions of two coupled eigenequations directly give the optimal pump and dump control fields with respect to the target. The globally optimal solutions are analyzed and the numerical implementation is discussed. Formal comparisons with pump–probe (χ(3)) optical processes are also given.
ACCESSION #
7632936

 

Related Articles

  • Optimal control of multisurface molecular systems. Jixin Cheng; Zhenwen Shen // Journal of Chemical Physics;8/1/1998, Vol. 109 Issue 5, p1654 

    Investigates the excitation control of multisurface molecular system through N distinct or nondegenerate light fields. Integration of Liouville-space density matrix dynamics and Hilbert-space wave function; Control of an outgoing wave packet in a model three-surface molecular system;...

  • A wave packet approach to the Liouville-von Neumann equation for dissipative systems. Gerdts, Thorsten; Manthe, Uwe // Journal of Chemical Physics;2/22/1997, Vol. 106 Issue 8, p3017 

    Presents a method for the numerical solution of the dissipative Liouville-von Neumann equation. Expansion of the reduced density operator in a basis of time-dependent wave functions; Equations of motion for the expansion wave functions and density matrix elements obtained from the Dirac-Frenkel...

  • Derivative self-consistent field theory within the local space approximation. I. Polymatrix formulation. Kirtman, Bernard; Dykstra, Clifford E. // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p7251 

    The SCF density matrix equations of the local space approximation are differentiated analytically. This is done through a polymatrix treatment which provides immediate generalization from ordinary Hartree–Fock to open-shell and MCSCF wave functions. Expressions are obtained in a form that...

  • Variational density of electrons for large closed shell atoms. Ullah, Nazakat // Journal of Mathematical Physics;May92, Vol. 33 Issue 5, p1672 

    An exact expression for the atomic form factor for closed shell atoms is derived using an antisymmetric multielectron wave function. It is shown that for large atoms it can be written as an integral over a Bessel function. Using the Hankel transform it gives an expression for the density of...

  • An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules. Ruud, Kenneth; Åstrand, Per-Olof; Taylor, Peter R. // Journal of Chemical Physics;2/8/2000, Vol. 112 Issue 6 

    We have recently presented a formalism for calculating zero-point vibrational corrections to molecular properties of polyatomic molecules in which the contribution to the zero-point vibrational correction from the anharmonicity of the potential is included in the calculations by performing a...

  • Calculation of the vibrational wave function of polyatomic molecules. Åstrand, Per-Olof; Ruud, Kenneth; Taylor, Peter R. // Journal of Chemical Physics;2/8/2000, Vol. 112 Issue 6 

    A modified perturbation approach for the calculation of the vibrational wave function of polyatomic molecules is discussed. It is demonstrated that if the expansion point of the potential is determined variationally, the leading first-order term in the perturbation expansion of the vibrational...

  • Mixed-exponentially generated wave function method for ground, excited, ionized, and electron attached states of a molecule. Nakatsuji, Hiroshi // Journal of Chemical Physics;9/15/1991, Vol. 95 Issue 6, p4296 

    Wave functions of excited, ionized, and electron attached states are produced by applying the excitator method to the mixed-exponentially generated (MEG) wave function for a ground state. This method is called excited-(EX-)MEG method and the computational algorithm is summarized. The MEG/EX-MEG...

  • Structure of the exact wave function. III. Exponential ansatz. Nakatsuji, Hiroshi // Journal of Chemical Physics;8/8/2001, Vol. 115 Issue 6 

    We continue to study exponential ansatz as a candidate of the structure of the exact wave function. We divide the Hamiltonian into N[sub D] (number of divisions) parts and extend the concept of the coupled cluster (CC) theory such that the cluster operator is made of the divided Hamiltonian....

  • An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function: Application to Cl2O2. Rendell, Alistair P.; Lee, Timothy J. // Journal of Chemical Physics;5/1/1991, Vol. 94 Issue 9, p6219 

    The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

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

Try another library?
Sign out of this library

Other Topics