Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine

2006 ◽  
Vol 125 (12) ◽  
pp. 124313 ◽  
Author(s):  
Xin Chen ◽  
Victor S. Batista
Keyword(s):  
Fourier Transform ◽  
Excited State ◽  
Quantum Dynamics ◽  
Matching Pursuit ◽  
Split Operator

Matching-pursuit∕split-operator Fourier-transform simulations of nonadiabatic quantum dynamics

2005 ◽  
Vol 122 (11) ◽  
pp. 114114 ◽  
Author(s):  
Yinghua Wu ◽  
Michael F. Herman ◽  
Victor S. Batista
Keyword(s):  
Fourier Transform ◽  
Quantum Dynamics ◽  
Matching Pursuit ◽  
Split Operator

scholarly journals Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

2017 ◽  
Vol 19 (30) ◽  
pp. 19590-19600 ◽  
Author(s):  
G. Capano ◽  
T. J. Penfold ◽  
M. Chergui ◽  
I. Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Quantum Dynamics ◽  
Equilibrium Processes ◽  
Valuable Method ◽  
Non Equilibrium

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts.

Higher order exponential split operator method for solving time-dependent Schrödinger equations

1992 ◽  
Vol 70 (2) ◽  
pp. 555-559 ◽  
Author(s):  
André D. Bandrauk ◽  
Hai Shen
Keyword(s):  
Fourier Transform ◽  
Fast Fourier Transform ◽  
Operator Method ◽  
Computation Time ◽  
Time Dependent ◽  
Schrodinger Equations ◽  
Schrödinger Equations ◽  
Exponential Form ◽  
Operator Solution ◽  
Split Operator

A new method of splitting exponential operators is proposed for the exponential form of the operator solution to the time-dependent Schrödinger equation. The method is shown to hold for any desired accuracy in the time increment. A comparison of different algorithms is made as a function of accuracy and computation time. Keywords: splitting operator, Fast Fourier Transform (FFT), Schrödinger equations.

scholarly journals High-Resolution Infrared Spectroscopy of the v1+ v4Band of14NF3:Reductions of the Rovibrational Hamiltonian

2012 ◽  
Vol 9 (1) ◽  
pp. 253-259 ◽  
Author(s):  
Hamid Najib ◽  
Siham Hmimou ◽  
Hicham Msahal
Keyword(s):  
Experimental Data ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Excited State ◽  
High Resolution ◽  
Infrared Spectrum ◽  
Fourier Transform Infrared ◽  
Sixth Order ◽  
Degenerate State ◽  
Unitary Equivalence

The high-resolution Fourier transform infrared spectrum of nitrogen trifluoride NF3has been studied in the v1+ v4perpendicular band region around 1523 cm−1. All experimental data have been refined applying various reduction forms of the effective rovibrational Hamiltonian developed for an isolated degenerate state of a symmetric top molecule. The v1= v4= 1 excited state of the14NF3oblate molecule was treated with models taking into account ℓ- andk-type intravibrational resonances. Parameters up to sixth order have been accurately determined and the unitary equivalence of the derived parameter sets in different reductions was demonstrated.

scholarly journals Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

2015 ◽  
Vol 142 (7) ◽  
pp. 074302 ◽  
Author(s):  
Guorong Wu ◽  
Simon P. Neville ◽  
Oliver Schalk ◽  
Taro Sekikawa ◽  
Michael N. R. Ashfold ◽  
...  
Keyword(s):  
Excited State ◽  
Photoelectron Spectroscopy ◽  
Quantum Dynamics ◽  
Time Resolved ◽  
Adiabatic Dynamics

A Tiny Excited-State Barrier Can Induce a Multiexponential Decay of the Retinal Chromophore: A Quantum Dynamics Investigation

2005 ◽  
Vol 117 (32) ◽  
pp. 5248-5251 ◽  
Author(s):  
Massimo Olivucci ◽  
Alessandro Lami ◽  
Facrizio Santoro
Keyword(s):  
Excited State ◽  
Quantum Dynamics ◽  
Retinal Chromophore
Sign in / Sign up

Export Citation Format

Share Document