Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

Mignolet, Benoit; Curchod, Basile F. E.; Martinez, Todd J.

doi:10.1063/1.4967761

Title: Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

Abstract

Attoscience is an emerging field where attosecond pulses or few cycle IR pulses are used to pump and probe the correlated electron-nuclear motion of molecules. We present the trajectory-guided eXternal Field Ab Initio Multiple Spawning (XFAIMS) method that models such experiments “on-the-fly,” from laser pulse excitation to fragmentation or nonadiabatic relaxation to the ground electronic state. For the photoexcitation of the LiH molecule, we show that XFAIMS gives results in close agreement with numerically exact quantum dynamics simulations, both for atto- and femtosecond laser pulses. As a result, we then show the ability of XFAIMS to model the dynamics in polyatomic molecules by studying the effect of nuclear motion on the photoexcitation of a sulfine (H₂CSO).

Authors:

Mignolet, Benoit ^[1]; Curchod, Basile F. E. ^[2];

^[3]

Univ. of Liege, Liege (Belgium)
Univ. of Bristol, Bristol (United Kingdom)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

Publication Date:: Thu Nov 17 00:00:00 EST 2016

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1360172

Alternate Identifier(s):: OSTI ID: 1332587

Grant/Contract Number:: AC02-76SF00515; 701355 (NAMDIA)

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 145; Journal Issue: 19; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Mignolet, Benoit, Curchod, Basile F. E., and Martinez, Todd J. Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4967761.

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                    Mignolet, Benoit, Curchod, Basile F. E., & Martinez, Todd J. Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses.  United States.  https://doi.org/10.1063/1.4967761

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                    Mignolet, Benoit, Curchod, Basile F. E., and Martinez, Todd J. Thu .  
"Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses".  United States.  https://doi.org/10.1063/1.4967761.  https://www.osti.gov/servlets/purl/1360172.

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@article{osti_1360172,

  title        = {Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses},

  author       = {Mignolet, Benoit and Curchod, Basile F. E. and Martinez, Todd J.},

  abstractNote = {Attoscience is an emerging field where attosecond pulses or few cycle IR pulses are used to pump and probe the correlated electron-nuclear motion of molecules. We present the trajectory-guided eXternal Field Ab Initio Multiple Spawning (XFAIMS) method that models such experiments “on-the-fly,” from laser pulse excitation to fragmentation or nonadiabatic relaxation to the ground electronic state. For the photoexcitation of the LiH molecule, we show that XFAIMS gives results in close agreement with numerically exact quantum dynamics simulations, both for atto- and femtosecond laser pulses. As a result, we then show the ability of XFAIMS to model the dynamics in polyatomic molecules by studying the effect of nuclear motion on the photoexcitation of a sulfine (H2CSO).},

  doi          = {10.1063/1.4967761},

  journal      = {Journal of Chemical Physics},

  number       = 19,

  volume       = 145,

  place        = {United States},

  year         = {Thu Nov 17 00:00:00 EST 2016},

  month        = {Thu Nov 17 00:00:00 EST 2016}

}

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Works referenced in this record:

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Title: Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

Abstract

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GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D 3 journal, June 2016

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Probing in Space and Time the Nuclear Motion Driven by Nonequilibrium Electronic Dynamics in Ultrafast Pumped N 2 journal, March 2016

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Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach
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journal, February 2014

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journal, February 2014

Local control theory in trajectory-based nonadiabatic dynamics
journal, October 2011

Multi-Electronic-State Molecular Dynamics: A Wave Function Approach with Applications
journal, January 1996

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Attosecond Control in Photoionization of Hydrogen Molecules
journal, July 2011

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine
journal, June 2015

Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem
journal, May 1998

octopus: a tool for the application of time-dependent density functional theory
journal, September 2006

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journal, July 2001

Ab Initio Quantum Molecular Dynamics
book, January 2002

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journal, July 2013

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journal, February 2009

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journal, May 2008

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journal, May 2016

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journal, September 2009

Generation of circularly polarized attosecond pulses by intense ultrashort laser pulses from extended asymmetric molecular ions
journal, August 2011

Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection
journal, October 2016

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journal, March 2011

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journal, April 2015

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Classical/quantal method for multistate dynamics: A computational study
journal, February 1996

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journal, October 1983

Molecular dynamics with electronic transitions
journal, July 1990

Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses
journal, October 2014

Probing in Space and Time the Nuclear Motion Driven by Nonequilibrium Electronic Dynamics in Ultrafast Pumped N ₂
journal, March 2016

Pump and probe ultrafast electron dynamics in LiH: a computational study
journal, February 2008

Theoretical Study of the Chemiluminescence of the Al + H ₂ O Reaction
journal, December 2012

Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection
journal, October 2016

Attosecond physics
conference, January 2007

Femtosecond laser pulse shaping for enhanced ionization
text, January 2009

Nonadiabatic dynamics: The SHARC approach
journal, May 2018

On the importance of initial conditions for excited-state dynamics
journal, January 2018

A walk through the approximations of ab initio multiple spawning
journal, April 2018

Steering the outcome of a photochemical reaction—An in silico experiment on the H ₂ CSO sulfine using few-femtosecond dump pulses
journal, March 2019

Excited-state dynamics of molecules with classically driven trajectories and Gaussians
journal, September 2019

Excited-state dynamics of molecules with classically driven trajectories and Gaussians
text, January 2019

Excited-state dynamics of molecules with classically driven trajectories and Gaussians
text, January 2019