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Title: Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Abstract

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-fieldmore » approximation calculations. In conclusion, this tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.« less

Authors:
 [1]; ORCiD logo [2];  [2];  [2];  [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Chemistry
  2. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy
  3. Louisiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology, Dept. of Chemistry
Publication Date:
Research Org.:
Louisiana State Univ., Baton Rouge, LA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1467880
Alternate Identifier(s):
OSTI ID: 1315846
Grant/Contract Number:  
SC0012462
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 9; 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

Citation Formats

Sissay, Adonay, Abanador, Paul, Mauger, François, Gaarde, Mette, Schafer, Kenneth J., and Lopata, Kenneth. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory. United States: N. p., 2016. Web. doi:10.1063/1.4961731.
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Sissay, Adonay, Abanador, Paul, Mauger, François, Gaarde, Mette, Schafer, Kenneth J., & Lopata, Kenneth. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory. United States. https://doi.org/10.1063/1.4961731
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Sissay, Adonay, Abanador, Paul, Mauger, François, Gaarde, Mette, Schafer, Kenneth J., and Lopata, Kenneth. Fri . "Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory". United States. https://doi.org/10.1063/1.4961731. https://www.osti.gov/servlets/purl/1467880.
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@article{osti_1467880,
title = {Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory},
author = {Sissay, Adonay and Abanador, Paul and Mauger, François and Gaarde, Mette and Schafer, Kenneth J. and Lopata, Kenneth},
abstractNote = {Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. In conclusion, this tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.},
doi = {10.1063/1.4961731},
journal = {Journal of Chemical Physics},
number = 9,
volume = 145,
place = {United States},
year = {Fri Sep 02 00:00:00 EDT 2016},
month = {Fri Sep 02 00:00:00 EDT 2016}
}
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Works referenced in this record:

Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
journal, May 2013

  • Karolewski, Andreas; Kronik, Leeor; Kümmel, Stephan
  • The Journal of Chemical Physics, Vol. 138, Issue 20
  • DOI: 10.1063/1.4807325

Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential
journal, May 2014

  • Krause, Pascal; Sonk, Jason A.; Schlegel, H. Bernhard
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4874156

Direct Measurement of the Angular Dependence of Ionization for N 2 , O 2 , and CO 2 in Intense Laser Fields
journal, June 2007

Femtosecond filamentation in transparent media
journal, March 2007

Synthesized Light Transients
journal, September 2011

Atomic wavefunctions probed through strong-field light–matter interaction
journal, April 2009

  • Shafir, D.; Mairesse, Y.; Villeneuve, D. M.
  • Nature Physics, Vol. 5, Issue 6
  • DOI: 10.1038/nphys1251

Peak-Shifting in Real-Time Time-Dependent Density Functional Theory
journal, September 2015

  • Provorse, Makenzie R.; Habenicht, Bradley F.; Isborn, Christine M.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 10
  • DOI: 10.1021/acs.jctc.5b00559

The critical laser intensity of self-guided light filaments in air
journal, December 2000

  • Kasparian, J.; Sauerbrey, R.; Chin, S. L.
  • Applied Physics B, Vol. 71, Issue 6
  • DOI: 10.1007/s003400000463

On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions
journal, December 2006

  • Peterson, Kirk A.; Shepler, Benjamin C.; Figgen, Detlev
  • The Journal of Physical Chemistry A, Vol. 110, Issue 51
  • DOI: 10.1021/jp065887l

Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
journal, September 2013

  • Lopata, Kenneth; Govind, Niranjan
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct400569s

Density Functional Theory with Correct Long-Range Asymptotic Behavior
journal, February 2005

Measurement and laser control of attosecond charge migration in ionized iodoacetylene
journal, October 2015

Effect of an intense electromagnetic field on a weakly bound system
journal, November 1980

Attosecond control of electrons emitted from a nanoscale metal tip
journal, July 2011

  • Krüger, Michael; Schenk, Markus; Hommelhoff, Peter
  • Nature, Vol. 475, Issue 7354
  • DOI: 10.1038/nature10196

On correlated electron-nuclear dynamics using time-dependent density functional theory
journal, July 2006

  • Maitra, Neepa T.
  • The Journal of Chemical Physics, Vol. 125, Issue 1
  • DOI: 10.1063/1.2210471

Strong-field rescattering physics—self-imaging of a molecule by its own electrons
journal, June 2010

  • Lin, C. D.; Le, Anh-Thu; Chen, Zhangjin
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 43, Issue 12
  • DOI: 10.1088/0953-4075/43/12/122001

Dynamic Exchange in the Strong Field Ionization of Molecules
journal, September 2015

Photoelectron spectra and valence shell orbital structures of groups V and VI hydrides
journal, January 1972

  • Potts, A. W.; Price, William Charles
  • Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences, Vol. 326, Issue 1565, p. 181-197
  • DOI: 10.1098/rspa.1972.0004

A time-dependent Hartree–Fock approach for studying the electronic optical response of molecules in intense fields
journal, January 2005

  • Li, Xiaosong; Smith, Stanley M.; Markevitch, Alexei N.
  • Phys. Chem. Chem. Phys., Vol. 7, Issue 2
  • DOI: 10.1039/B415849K

What will it take to observe processes in 'real time'?
journal, February 2014

  • Leone, Stephen R.; McCurdy, C. William; Burgdörfer, Joachim
  • Nature Photonics, Vol. 8, Issue 3
  • DOI: 10.1038/nphoton.2014.48

Simulating molecular conductance using real-time density functional theory
journal, October 2006

Electron dynamics with real-time time-dependent density functional theory
journal, February 2016

  • Provorse, Makenzie R.; Isborn, Christine M.
  • International Journal of Quantum Chemistry, Vol. 116, Issue 10
  • DOI: 10.1002/qua.25096

Real-time observation of valence electron motion
journal, August 2010

  • Goulielmakis, Eleftherios; Loh, Zhi-Heng; Wirth, Adrian
  • Nature, Vol. 466, Issue 7307
  • DOI: 10.1038/nature09212

Suppressed Molecular Ionization for a Class of Diatomics in Intense Femtosecond Laser Fields
journal, September 2000

Strong-field ionization of N 2 : length and velocity gauge strong-field approximation and tunnelling theory
journal, May 2004

  • Kjeldsen, Thomas Kim; Madsen, Lars Bojer
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 37, Issue 10
  • DOI: 10.1088/0953-4075/37/10/003

High Harmonic Generation and Molecular Orbital Tomography in Multielectron Systems: Beyond the Single Active Electron Approximation
journal, September 2006

Collision of electrons with laser photons in a background potential
journal, November 1973

Watching energy transfer in metalloporphyrin heterodimers using stimulated X-ray Raman spectroscopy
journal, September 2013

  • Biggs, J. D.; Zhang, Y.; Healion, D.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 39
  • DOI: 10.1073/pnas.1308604110

Attosecond spectroscopy in condensed matter
journal, October 2007

  • Cavalieri, A. L.; Müller, N.; Uphues, Th.
  • Nature, Vol. 449, Issue 7165
  • DOI: 10.1038/nature06229

Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory
journal, February 2013

  • Fuks, J. I.; Elliott, P.; Rubio, A.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 5
  • DOI: 10.1021/jz302099f

Propagators for the time-dependent Kohn–Sham equations
journal, August 2004

  • Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel
  • The Journal of Chemical Physics, Vol. 121, Issue 8
  • DOI: 10.1063/1.1774980

Tuned Range-Separated Hybrids in Density Functional Theory
journal, March 2010

Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition
journal, May 2015

High harmonic interferometry of multi-electron dynamics in molecules
journal, July 2009

  • Smirnova, Olga; Mairesse, Yann; Patchkovskii, Serguei
  • Nature, Vol. 460, Issue 7258
  • DOI: 10.1038/nature08253

Time-Dependent Density Functional Theory
journal, June 2004

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples
journal, March 2013

  • Bravaya, Ksenia B.; Zuev, Dmitry; Epifanovsky, Evgeny
  • The Journal of Chemical Physics, Vol. 138, Issue 12
  • DOI: 10.1063/1.4795750

Empirical formula for static field ionization rates of atoms and molecules by lasers in the barrier-suppression regime
journal, July 2005

  • Tong, X. M.; Lin, C. D.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 38, Issue 15
  • DOI: 10.1088/0953-4075/38/15/001

Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential
journal, November 2014

  • Krause, Pascal; Schlegel, H. Bernhard
  • The Journal of Chemical Physics, Vol. 141, Issue 17
  • DOI: 10.1063/1.4900576

A long-range-corrected time-dependent density functional theory
journal, May 2004

  • Tawada, Yoshihiro; Tsuneda, Takao; Yanagisawa, Susumu
  • The Journal of Chemical Physics, Vol. 120, Issue 18
  • DOI: 10.1063/1.1688752

Exchange-correlation potential with correct asymptotic behavior
journal, April 1994

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States
journal, February 2015

  • Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 3
  • DOI: 10.1021/ct500763y

Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
journal, April 2011

  • Lopata, Kenneth; Govind, Niranjan
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct200137z

Control of Electron Localization in Molecular Dissociation
journal, April 2006

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory
journal, August 2015

  • Fischer, Sean A.; Cramer, Christopher J.; Govind, Niranjan
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 9
  • DOI: 10.1021/acs.jctc.5b00473

Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory
journal, June 2012

Universal Attosecond Response to the Removal of an Electron
journal, January 2005

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

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

  • Castro, Alberto; Appel, Heiko; Oliveira, Micael
  • physica status solidi (b), Vol. 243, Issue 11
  • DOI: 10.1002/pssb.200642067

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

  • Krishnan, R.; Binkley, J. S.; Seeger, R.
  • The Journal of Chemical Physics, Vol. 72, Issue 1
  • DOI: 10.1063/1.438955

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
journal, August 2008

  • Meng, Sheng; Kaxiras, Efthimios
  • The Journal of Chemical Physics, Vol. 129, Issue 5
  • DOI: 10.1063/1.2960628

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
journal, March 2009

  • Stein, Tamar; Kronik, Leeor; Baer, Roi
  • Journal of the American Chemical Society, Vol. 131, Issue 8
  • DOI: 10.1021/ja8087482

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential
journal, May 2015

Alignment-Dependent Strong Field Ionization of Molecules
journal, June 2003

The Multielectron Ionization Dynamics Underlying Attosecond Strong-Field Spectroscopies
journal, March 2012

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

Application of the imaginary time step method to the solution of the static Hartree-Fock problem
journal, June 1980

Tomographic imaging of molecular orbitals
journal, December 2004

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

  • Dreuw, Andreas; Head-Gordon, Martin
  • Chemical Reviews, Vol. 105, Issue 11
  • DOI: 10.1021/cr0505627

Single-active-electron approximation for describing molecules in ultrashort laser pulses and its application to molecular hydrogen
journal, June 2008

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
journal, November 2012

A well-tempered density functional theory of electrons in molecules
journal, January 2007

  • Livshits, Ester; Baer, Roi
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 23
  • DOI: 10.1039/b617919c

Generalization of Keldysh’s theory
journal, September 2002

Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials
journal, February 2002

  • Chong, D. P.; Gritsenko, O. V.; Baerends, E. J.
  • The Journal of Chemical Physics, Vol. 116, Issue 5
  • DOI: 10.1063/1.1430255

Attosecond imaging of molecular electronic wavepackets
journal, January 2010

  • Haessler, S.; Caillat, J.; Boutu, W.
  • Nature Physics, Vol. 6, Issue 3
  • DOI: 10.1038/nphys1511

Theory of molecular tunneling ionization
journal, September 2002

X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
journal, January 2015

  • Fernando, Ranelka G.; Balhoff, Mary C.; Lopata, Kenneth
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 2
  • DOI: 10.1021/ct500943m

Attosecond physics
journal, February 2009

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
journal, December 2009

  • Stein, Tamar; Kronik, Leeor; Baer, Roi
  • The Journal of Chemical Physics, Vol. 131, Issue 24
  • DOI: 10.1063/1.3269029

Comparison of high harmonic conversion efficiency in atomic and diatomic molecular gases
journal, March 1997

  • Liang, Y.; Talebpour, A.; Chien, C. Y.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 30, Issue 5
  • DOI: 10.1088/0953-4075/30/5/027

On the influence of vibrational motion on strong-field ionization rates in molecules
journal, September 2000

Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories
journal, November 2008

  • Isborn, Christine M.; Li, Xiaosong
  • The Journal of Chemical Physics, Vol. 129, Issue 20
  • DOI: 10.1063/1.3020336

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
journal, August 2003

  • Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 119, Issue 6
  • DOI: 10.1063/1.1590951

Time-Dependent Density-Functional Studies of the D 2 Coulomb Explosion †
journal, July 2006

  • Livshits, Ester; Baer, Roi
  • The Journal of Physical Chemistry A, Vol. 110, Issue 27
  • DOI: 10.1021/jp0600460

Quantitative rescattering theory for high-order harmonic generation from molecules
journal, July 2009

Efficient first-principles electronic dynamics
journal, May 2011

  • Liang, Wenkel; Chapman, Craig T.; Li, Xiaosong
  • The Journal of Chemical Physics, Vol. 134, Issue 18
  • DOI: 10.1063/1.3589144

First-Principles Density-Functional Approach for Many-Electron Dynamics Under Intense Laser Fields
book, January 2006

  • Yabana, Kazuhiro; Otobe, Tomohito; Iwata, Jun-Ichi
  • Springer Series in Chemical Physics
  • DOI: 10.1007/3-540-34422-5_5

Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules
journal, January 2006

On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions
journal, April 2007

  • Peterson, Kirk A.; Shepler, Benjamin C.; Figgen, Detlev
  • ChemInform, Vol. 38, Issue 15
  • DOI: 10.1002/chin.200715001

High-harmonic spectroscopy of oriented OCS molecules: emission of even and odd harmonics
text, January 2012

Measurement and laser control of attosecond charge migration in ionized iodoacetylene
text, January 2015

Attosecond physics
conference, January 2007

  • Kienberger, Reinhard; Krausz, Ferenc
  • ICALEO® 2007: 26th International Congress on Laser Materials Processing, Laser Microprocessing and Nanomanufacturing, International Congress on Applications of Lasers & Electro-Optics
  • DOI: 10.2351/1.5061046

Quantitative Rescattering Theory for high-order harmonic generation from molecules
text, January 2009

Attosecond control of electrons emitted from a nanoscale metal tip
text, January 2011

Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
text, January 2012

Optimal control of strong-field ionization with time-dependent density-functional theory
text, January 2013

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