skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Semiclassical guided optimal control of molecular dynamics

Abstract

An efficient semiclassical optimal control theory applicable to multidimensional systems is formulated for controlling wave packet dynamics on a single adiabatic potential energy surface. The approach combines advantages of different formulations of optimal control theory: quantum and classical on one hand and global and local on the other. Numerical applications to the control of HCN-CNH isomerization demonstrate that this theory can provide an efficient tool to manipulate molecular dynamics of many degrees of freedom by laser pulses.

Authors:
; ;  [1]
  1. Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan)
Publication Date:
OSTI Identifier:
20718666
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 72; Journal Issue: 4; Other Information: DOI: 10.1103/PhysRevA.72.041401; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; DEGREES OF FREEDOM; HYDROCYANIC ACID; ISOMERIZATION; LASER RADIATION; MOLECULAR DYNAMICS METHOD; OPTIMAL CONTROL; ORGANIC COMPOUNDS; PHOTON-MOLECULE COLLISIONS; POTENTIAL ENERGY; PULSES; SEMICLASSICAL APPROXIMATION; SURFACES; WAVE PACKETS

Citation Formats

Kondorskiy, A, Mil'nikov, G, and Nakamura, H. Semiclassical guided optimal control of molecular dynamics. United States: N. p., 2005. Web. doi:10.1103/PhysRevA.72.041401.
Kondorskiy, A, Mil'nikov, G, & Nakamura, H. Semiclassical guided optimal control of molecular dynamics. United States. https://doi.org/10.1103/PhysRevA.72.041401
Kondorskiy, A, Mil'nikov, G, and Nakamura, H. 2005. "Semiclassical guided optimal control of molecular dynamics". United States. https://doi.org/10.1103/PhysRevA.72.041401.
@article{osti_20718666,
title = {Semiclassical guided optimal control of molecular dynamics},
author = {Kondorskiy, A and Mil'nikov, G and Nakamura, H},
abstractNote = {An efficient semiclassical optimal control theory applicable to multidimensional systems is formulated for controlling wave packet dynamics on a single adiabatic potential energy surface. The approach combines advantages of different formulations of optimal control theory: quantum and classical on one hand and global and local on the other. Numerical applications to the control of HCN-CNH isomerization demonstrate that this theory can provide an efficient tool to manipulate molecular dynamics of many degrees of freedom by laser pulses.},
doi = {10.1103/PhysRevA.72.041401},
url = {https://www.osti.gov/biblio/20718666}, journal = {Physical Review. A},
issn = {1050-2947},
number = 4,
volume = 72,
place = {United States},
year = {Sat Oct 15 00:00:00 EDT 2005},
month = {Sat Oct 15 00:00:00 EDT 2005}
}