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

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J.; Lopata, Kenneth

doi:10.1063/1.4961731

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

Journal Article · 02 September 2016 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4961731 · OSTI ID:1467880

Sissay, Adonay ^[1];

^[2]; Mauger, François ^[2]; Gaarde, Mette ^[2]; Schafer, Kenneth J. ^[2];

^[3]

Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Chemistry; Louisiana State University
Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy
Louisiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology, Dept. of Chemistry

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.

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Research Organization:: Louisiana State Univ., Baton Rouge, LA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012462

OSTI ID:: 1467880

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 145; ISSN JCPSA6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (114)

Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules Dreuw, Andreas; Head-Gordon, Martin ChemInform, Vol. 37, Issue 5 https://doi.org/10.1002/chin.200605293	journal	January 2006
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions Peterson, Kirk A.; Shepler, Benjamin C.; Figgen, Detlev ChemInform, Vol. 38, Issue 15 https://doi.org/10.1002/chin.200715001	journal	April 2007
octopus: a tool for the application of time-dependent density functional theory Castro, Alberto; Appel, Heiko; Oliveira, Micael physica status solidi (b), Vol. 243, Issue 11 https://doi.org/10.1002/pssb.200642067	journal	September 2006
Electron dynamics with real-time time-dependent density functional theory Provorse, Makenzie R.; Isborn, Christine M. International Journal of Quantum Chemistry, Vol. 116, Issue 10 https://doi.org/10.1002/qua.25096	journal	February 2016
First-Principles Density-Functional Approach for Many-Electron Dynamics Under Intense Laser Fields Yabana, Kazuhiro; Otobe, Tomohito; Iwata, Jun-Ichi Springer Series in Chemical Physics https://doi.org/10.1007/3-540-34422-5_5	book	January 2006
The critical laser intensity of self-guided light filaments in air Kasparian, J.; Sauerbrey, R.; Chin, S. L. Applied Physics B, Vol. 71, Issue 6 https://doi.org/10.1007/s003400000463	journal	December 2000
Application of the imaginary time step method to the solution of the static Hartree-Fock problem Davies, K. T. R.; Flocard, H.; Krieger, S. Nuclear Physics A, Vol. 342, Issue 1 https://doi.org/10.1016/0375-9474(80)90509-6	journal	June 1980
Theoretical study of orientation-dependent multiphoton ionization of polyatomic molecules in intense ultrashort laser fields: A new time-dependent Voronoi-cell finite difference method Son, Sang-Kil; Chu, Shih-I Chemical Physics, Vol. 366, Issue 1-3 https://doi.org/10.1016/j.chemphys.2009.09.006	journal	December 2009
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Femtosecond filamentation in transparent media Couairon, A.; Mysyrowicz, A. Physics Reports, Vol. 441, Issue 2-4 https://doi.org/10.1016/j.physrep.2006.12.005	journal	March 2007
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory Fischer, Sean A.; Cramer, Christopher J.; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jctc.5b00473	journal	August 2015
Peak-Shifting in Real-Time Time-Dependent Density Functional Theory Provorse, Makenzie R.; Habenicht, Bradley F.; Isborn, Christine M. Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00559	journal	September 2015
Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential Krause, Pascal; Schlegel, H. Bernhard The Journal of Physical Chemistry Letters, Vol. 6, Issue 11 https://doi.org/10.1021/acs.jpclett.5b00929	journal	May 2015
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules Dreuw, Andreas; Head-Gordon, Martin Chemical Reviews, Vol. 105, Issue 11 https://doi.org/10.1021/cr0505627	journal	November 2005
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores Lopata, Kenneth; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct200137z	journal	April 2011
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory Lopata, Kenneth; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400569s	journal	September 2013
Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct500763y	journal	February 2015
X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory Fernando, Ranelka G.; Balhoff, Mary C.; Lopata, Kenneth Journal of Chemical Theory and Computation, Vol. 11, Issue 2 https://doi.org/10.1021/ct500943m	journal	January 2015
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory Stein, Tamar; Kronik, Leeor; Baer, Roi Journal of the American Chemical Society, Vol. 131, Issue 8 https://doi.org/10.1021/ja8087482	journal	March 2009
Time-Dependent Density-Functional Studies of the D ₂ Coulomb Explosion ^† Livshits, Ester; Baer, Roi The Journal of Physical Chemistry A, Vol. 110, Issue 27 https://doi.org/10.1021/jp0600460	journal	July 2006
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions Peterson, Kirk A.; Shepler, Benjamin C.; Figgen, Detlev The Journal of Physical Chemistry A, Vol. 110, Issue 51 https://doi.org/10.1021/jp065887l	journal	December 2006
Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory Fuks, J. I.; Elliott, P.; Rubio, A. The Journal of Physical Chemistry Letters, Vol. 4, Issue 5 https://doi.org/10.1021/jz302099f	journal	February 2013
Tomographic imaging of molecular orbitals Itatani, J.; Levesque, J.; Zeidler, D. Nature, Vol. 432, Issue 7019 https://doi.org/10.1038/nature03183	journal	December 2004
Attosecond spectroscopy in condensed matter Cavalieri, A. L.; Müller, N.; Uphues, Th. Nature, Vol. 449, Issue 7165 https://doi.org/10.1038/nature06229	journal	October 2007
High harmonic interferometry of multi-electron dynamics in molecules Smirnova, Olga; Mairesse, Yann; Patchkovskii, Serguei Nature, Vol. 460, Issue 7258 https://doi.org/10.1038/nature08253	journal	July 2009
Real-time observation of valence electron motion Goulielmakis, Eleftherios; Loh, Zhi-Heng; Wirth, Adrian Nature, Vol. 466, Issue 7307 https://doi.org/10.1038/nature09212	journal	August 2010
Attosecond control of electrons emitted from a nanoscale metal tip Krüger, Michael; Schenk, Markus; Hommelhoff, Peter Nature, Vol. 475, Issue 7354 https://doi.org/10.1038/nature10196	journal	July 2011
What will it take to observe processes in 'real time'? Leone, Stephen R.; McCurdy, C. William; Burgdörfer, Joachim Nature Photonics, Vol. 8, Issue 3 https://doi.org/10.1038/nphoton.2014.48	journal	February 2014
Atomic wavefunctions probed through strong-field light–matter interaction Shafir, D.; Mairesse, Y.; Villeneuve, D. M. Nature Physics, Vol. 5, Issue 6 https://doi.org/10.1038/nphys1251	journal	April 2009
Attosecond imaging of molecular electronic wavepackets Haessler, S.; Caillat, J.; Boutu, W. Nature Physics, Vol. 6, Issue 3 https://doi.org/10.1038/nphys1511	journal	January 2010
A time-dependent Hartree–Fock approach for studying the electronic optical response of molecules in intense fields Li, Xiaosong; Smith, Stanley M.; Markevitch, Alexei N. Phys. Chem. Chem. Phys., Vol. 7, Issue 2 https://doi.org/10.1039/B415849K	journal	January 2005
Emission spectra of Cl—CC—Cl ⁺ , Br—CC—Br ⁺ and I—CC—I ⁺ radical cations: Ã ² Π _g →X ² Π _u band systems and the decay of the Ã ² Π _g states Allan, Michael; Kloster-Jensen, Else; Maier, John P. J. Chem. Soc., Faraday Trans. 2, Vol. 73, Issue 7 https://doi.org/10.1039/F29777301417	journal	January 1977
A well-tempered density functional theory of electrons in molecules Livshits, Ester; Baer, Roi Physical Chemistry Chemical Physics, Vol. 9, Issue 23 https://doi.org/10.1039/b617919c	journal	January 2007
Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra Casida, Mark E.; Salahub, Dennis R. The Journal of Chemical Physics, Vol. 113, Issue 20 https://doi.org/10.1063/1.1319649	journal	November 2000
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. The Journal of Chemical Physics, Vol. 116, Issue 5 https://doi.org/10.1063/1.1430255	journal	February 2002
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590951	journal	August 2003
A long-range-corrected time-dependent density functional theory Tawada, Yoshihiro; Tsuneda, Takao; Yanagisawa, Susumu The Journal of Chemical Physics, Vol. 120, Issue 18 https://doi.org/10.1063/1.1688752	journal	May 2004
Propagators for the time-dependent Kohn–Sham equations Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel The Journal of Chemical Physics, Vol. 121, Issue 8 https://doi.org/10.1063/1.1774980	journal	August 2004
On correlated electron-nuclear dynamics using time-dependent density functional theory Maitra, Neepa T. The Journal of Chemical Physics, Vol. 125, Issue 1 https://doi.org/10.1063/1.2210471	journal	July 2006
Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations Meng, Sheng; Kaxiras, Efthimios The Journal of Chemical Physics, Vol. 129, Issue 5 https://doi.org/10.1063/1.2960628	journal	August 2008
Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories Isborn, Christine M.; Li, Xiaosong The Journal of Chemical Physics, Vol. 129, Issue 20 https://doi.org/10.1063/1.3020336	journal	November 2008
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles Stein, Tamar; Kronik, Leeor; Baer, Roi The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3269029	journal	December 2009
Efficient first-principles electronic dynamics Liang, Wenkel; Chapman, Craig T.; Li, Xiaosong The Journal of Chemical Physics, Vol. 134, Issue 18 https://doi.org/10.1063/1.3589144	journal	May 2011
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Krishnan, R.; Binkley, J. S.; Seeger, R. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438955	journal	January 1980
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold Casida, Mark E.; Jamorski, Christine; Casida, Kim C. The Journal of Chemical Physics, Vol. 108, Issue 11 https://doi.org/10.1063/1.475855	journal	March 1998
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples Bravaya, Ksenia B.; Zuev, Dmitry; Epifanovsky, Evgeny The Journal of Chemical Physics, Vol. 138, Issue 12 https://doi.org/10.1063/1.4795750	journal	March 2013
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats Karolewski, Andreas; Kronik, Leeor; Kümmel, Stephan The Journal of Chemical Physics, Vol. 138, Issue 20 https://doi.org/10.1063/1.4807325	journal	May 2013
Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential Krause, Pascal; Sonk, Jason A.; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 140, Issue 17 https://doi.org/10.1063/1.4874156	journal	May 2014
Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential Krause, Pascal; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 141, Issue 17 https://doi.org/10.1063/1.4900576	journal	November 2014
Watching energy transfer in metalloporphyrin heterodimers using stimulated X-ray Raman spectroscopy Biggs, J. D.; Zhang, Y.; Healion, D. Proceedings of the National Academy of Sciences, Vol. 110, Issue 39 https://doi.org/10.1073/pnas.1308604110	journal	September 2013
Collision of electrons with laser photons in a background potential Faisal, F. H. M. Journal of Physics B: Atomic and Molecular Physics, Vol. 6, Issue 11 https://doi.org/10.1088/0022-3700/6/11/003	journal	November 1973
Comparison of high harmonic conversion efficiency in atomic and diatomic molecular gases Liang, Y.; Talebpour, A.; Chien, C. Y. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 30, Issue 5 https://doi.org/10.1088/0953-4075/30/5/027	journal	March 1997
On the influence of vibrational motion on strong-field ionization rates in molecules Saenz, Alejandro Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 33, Issue 20 https://doi.org/10.1088/0953-4075/33/20/313	journal	September 2000
Strong-field ionization of N ₂ : length and velocity gauge strong-field approximation and tunnelling theory Kjeldsen, Thomas Kim; Madsen, Lars Bojer Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 37, Issue 10 https://doi.org/10.1088/0953-4075/37/10/003	journal	May 2004
Empirical formula for static field ionization rates of atoms and molecules by lasers in the barrier-suppression regime Tong, X. M.; Lin, C. D. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 38, Issue 15 https://doi.org/10.1088/0953-4075/38/15/001	journal	July 2005
Strong-field rescattering physics—self-imaging of a molecule by its own electrons Lin, C. D.; Le, Anh-Thu; Chen, Zhangjin Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 43, Issue 12 https://doi.org/10.1088/0953-4075/43/12/122001	journal	June 2010
Photoelectron spectra and valence shell orbital structures of groups V and VI hydrides 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 https://doi.org/10.1098/rspa.1972.0004	journal	January 1972
Effect of an intense electromagnetic field on a weakly bound system Reiss, Howard R. Physical Review A, Vol. 22, Issue 5 https://doi.org/10.1103/PhysRevA.22.1786	journal	November 1980
Split-operator spectral method for solving the time-dependent Schrödinger equation in spherical coordinates Hermann, Mark R.; Fleck, J. A. Physical Review A, Vol. 38, Issue 12 https://doi.org/10.1103/PhysRevA.38.6000	journal	December 1988
Calculation of photoemission from atoms subject to intense laser fields Krause, Jeffrey L.; Schafer, Kenneth J.; Kulander, Kenneth C. Physical Review A, Vol. 45, Issue 7 https://doi.org/10.1103/PhysRevA.45.4998	journal	April 1992
Exchange-correlation potential with correct asymptotic behavior van Leeuwen, R.; Baerends, E. J. Physical Review A, Vol. 49, Issue 4 https://doi.org/10.1103/PhysRevA.49.2421	journal	April 1994
Complex-scaling generalized pseudospectral method for quasienergy resonance states in two-center systems: Application to the Floquet study of charge resonance enhanced multiphoton ionization of molecular ions in intense low-frequency laser fields Chu, Xi; Chu, Shih-I Physical Review A, Vol. 63, Issue 1 https://doi.org/10.1103/PhysRevA.63.013414	journal	December 2000
Multiphoton ionization and high-order harmonic generation of He, Ne, and Ar atoms in intense pulsed laser fields: Self-interaction-free time-dependent density-functional theoretical approach Tong, Xiao-Min; Chu, Shih-I Physical Review A, Vol. 64, Issue 1 https://doi.org/10.1103/PhysRevA.64.013417	journal	June 2001
Reexamination of over-the-barrier and tunneling ionization of the hydrogen atom in an intense field Cohen, James S. Physical Review A, Vol. 64, Issue 4 https://doi.org/10.1103/PhysRevA.64.043412	journal	September 2001
Time-dependent density-functional theory for molecular processes in strong fields: Study of multiphoton processes and dynamical response of individual valence electrons of N 2 in intense laser fields Chu, Xi; Chu, Shih-I Physical Review A, Vol. 64, Issue 6 https://doi.org/10.1103/PhysRevA.64.063404	journal	November 2001
Generalization of Keldysh’s theory Mishima, K.; Hayashi, M.; Yi, J. Physical Review A, Vol. 66, Issue 3 https://doi.org/10.1103/PhysRevA.66.033401	journal	September 2002
Theory of molecular tunneling ionization Tong, X. M.; Zhao, Z. X.; Lin, C. D. Physical Review A, Vol. 66, Issue 3 https://doi.org/10.1103/PhysRevA.66.033402	journal	September 2002
Ionization and high-order harmonic generation in aligned benzene by a short intense circularly polarized laser pulse Baer, Roi; Neuhauser, Daniel; Ždánská, Petra R. Physical Review A, Vol. 68, Issue 4 https://doi.org/10.1103/PhysRevA.68.043406	journal	October 2003
Collisional excitation soft x-ray laser pumped by optical field ionization in a cluster jet Chu, H. -H.; Tsai, H. -E.; Chou, M. -C. Physical Review A, Vol. 71, Issue 6 https://doi.org/10.1103/PhysRevA.71.061804	journal	June 2005
Three-dimensional time-dependent Hartree-Fock approach for arbitrarily oriented molecular hydrogen in strong electromagnetic fields Nikolopoulos, L. A. A.; Kjeldsen, T. K.; Madsen, L. B. Physical Review A, Vol. 76, Issue 3 https://doi.org/10.1103/PhysRevA.76.033402	journal	September 2007
Single-active-electron approximation for describing molecules in ultrashort laser pulses and its application to molecular hydrogen Awasthi, Manohar; Vanne, Yulian V.; Saenz, Alejandro Physical Review A, Vol. 77, Issue 6 https://doi.org/10.1103/PhysRevA.77.063403	journal	June 2008
Effects of electron structure and multielectron dynamical response on strong-field multiphoton ionization of diatomic molecules with arbitrary orientation: An all-electron time-dependent density-functional-theory approach Telnov, Dmitry A.; Chu, Shih-I Physical Review A, Vol. 79, Issue 4 https://doi.org/10.1103/PhysRevA.79.041401	journal	April 2009
Multielectron effects on the orientation dependence and photoelectron angular distribution of multiphoton ionization of CO 2 in strong laser fields Son, Sang-Kil; Chu, Shih-I Physical Review A, Vol. 80, Issue 1 https://doi.org/10.1103/PhysRevA.80.011403	journal	July 2009
Quantitative rescattering theory for high-order harmonic generation from molecules Le, Anh-Thu; Lucchese, R. R.; Tonzani, S. Physical Review A, Vol. 80, Issue 1 https://doi.org/10.1103/PhysRevA.80.013401	journal	July 2009
Time-dependent density-functional-theory calculation of strong-field ionization rates of H 2 Chu, Xi Physical Review A, Vol. 82, Issue 2 https://doi.org/10.1103/PhysRevA.82.023407	journal	August 2010
Strong-field approximation for the ionization of N 2 and CO 2 Zhang, Bin; Zhao, Zengxiu Physical Review A, Vol. 82, Issue 3 https://doi.org/10.1103/PhysRevA.82.035401	journal	September 2010
Comparison of the strong-field ionization of N 2 and F 2 : A time-dependent density-functional-theory study Chu, Xi; McIntyre, Melissa Physical Review A, Vol. 83, Issue 1 https://doi.org/10.1103/PhysRevA.83.013409	journal	January 2011
Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory De Giovannini, U.; Varsano, D.; Marques, M. A. L. Physical Review A, Vol. 85, Issue 6 https://doi.org/10.1103/PhysRevA.85.062515	journal	June 2012
Optimal control of strong-field ionization with time-dependent density-functional theory Hellgren, Maria; Räsänen, Esa; Gross, E. K. U. Physical Review A, Vol. 88, Issue 1 https://doi.org/10.1103/PhysRevA.88.013414	journal	July 2013
Time-dependent density-functional theory of strong-field ionization of atoms by soft x rays Crawford-Uranga, A.; De Giovannini, U.; Räsänen, E. Physical Review A, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevA.90.033412	journal	September 2014
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Ab initio simulations of sodium using time-dependent density-functional theory Theilhaber, Joachim Physical Review B, Vol. 46, Issue 20 https://doi.org/10.1103/PhysRevB.46.12990	journal	November 1992
Time-dependent local-density approximation in real time Yabana, K.; Bertsch, G. F. Physical Review B, Vol. 54, Issue 7 https://doi.org/10.1103/PhysRevB.54.4484	journal	August 1996
Simulating molecular conductance using real-time density functional theory Cheng, Chiao-Lun; Evans, Jeremy S.; Van Voorhis, Troy Physical Review B, Vol. 74, Issue 15 https://doi.org/10.1103/PhysRevB.74.155112	journal	October 2006
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Govind, Niranjan Physical Review Letters, Vol. 109, Issue 22 https://doi.org/10.1103/PhysRevLett.109.226405	journal	November 2012
High-Harmonic Spectroscopy of Oriented OCS Molecules: Emission of Even and Odd Harmonics Kraus, P. M.; Rupenyan, A.; Wörner, H. J. Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.233903	journal	December 2012
Single-Photon Laser-Enabled Auger Spectroscopy for Measuring Attosecond Electron-Hole Dynamics Cooper, Bridgette; Averbukh, Vitali Physical Review Letters, Vol. 111, Issue 8 https://doi.org/10.1103/PhysRevLett.111.083004	journal	August 2013
Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition Fuks, Johanna I.; Luo, Kai; Sandoval, Ernesto D. Physical Review Letters, Vol. 114, Issue 18 https://doi.org/10.1103/PhysRevLett.114.183002	journal	May 2015
Dynamic Exchange in the Strong Field Ionization of Molecules Majety, Vinay Pramod; Scrinzi, Armin Physical Review Letters, Vol. 115, Issue 10 https://doi.org/10.1103/PhysRevLett.115.103002	journal	September 2015
Suppressed Molecular Ionization for a Class of Diatomics in Intense Femtosecond Laser Fields Muth-Böhm, J.; Becker, A.; Faisal, F. H. M. Physical Review Letters, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevLett.85.2280	journal	September 2000
Alignment-Dependent Strong Field Ionization of Molecules Litvinyuk, I. V.; Lee, Kevin F.; Dooley, P. W. Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.233003	journal	June 2003
Universal Attosecond Response to the Removal of an Electron Breidbach, J.; Cederbaum, L. S. Physical Review Letters, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevLett.94.033901	journal	January 2005
Density Functional Theory with Correct Long-Range Asymptotic Behavior Baer, Roi; Neuhauser, Daniel Physical Review Letters, Vol. 94, Issue 4 https://doi.org/10.1103/PhysRevLett.94.043002	journal	February 2005
High Harmonic Generation and Molecular Orbital Tomography in Multielectron Systems: Beyond the Single Active Electron Approximation Patchkovskii, Serguei; Zhao, Zengxiu; Brabec, Thomas Physical Review Letters, Vol. 97, Issue 12 https://doi.org/10.1103/PhysRevLett.97.123003	journal	September 2006
Direct Measurement of the Angular Dependence of Ionization for N 2 , O 2 , and CO 2 in Intense Laser Fields Pavičić, Domagoj; Lee, Kevin F.; Rayner, D. M. Physical Review Letters, Vol. 98, Issue 24 https://doi.org/10.1103/PhysRevLett.98.243001	journal	June 2007
Attosecond physics Krausz, Ferenc; Ivanov, Misha Reviews of Modern Physics, Vol. 81, Issue 1 https://doi.org/10.1103/RevModPhys.81.163	journal	February 2009
Control of Electron Localization in Molecular Dissociation Kling, M. F. Science, Vol. 312, Issue 5771 https://doi.org/10.1126/science.1126259	journal	April 2006
Synthesized Light Transients Wirth, A.; Hassan, M. T.; Grguras, I. Science, Vol. 334, Issue 6053 https://doi.org/10.1126/science.1210268	journal	September 2011
The Multielectron Ionization Dynamics Underlying Attosecond Strong-Field Spectroscopies Boguslavskiy, A. E.; Mikosch, J.; Gijsbertsen, A. Science, Vol. 335, Issue 6074 https://doi.org/10.1126/science.1212896	journal	March 2012
Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses Calegari, F.; Ayuso, D.; Trabattoni, A. Science, Vol. 346, Issue 6207 https://doi.org/10.1126/science.1254061	journal	October 2014
Measurement and laser control of attosecond charge migration in ionized iodoacetylene Kraus, P. M.; Mignolet, B.; Baykusheva, D. Science, Vol. 350, Issue 6262 https://doi.org/10.1126/science.aab2160	journal	October 2015
Tuned Range-Separated Hybrids in Density Functional Theory Baer, Roi; Livshits, Ester; Salzner, Ulrike Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103321	journal	March 2010
Time-Dependent Density Functional Theory Marques, M. A. L.; Gross, E. K. U. Annual Review of Physical Chemistry, Vol. 55, Issue 1 https://doi.org/10.1146/annurev.physchem.55.091602.094449	journal	June 2004
Time-dependent density functional theory applied to nonsequential multiple ionization of Ne at 800 nm Bauer, Dieter; Ceccherini, F. Optics Express, Vol. 8, Issue 7 https://doi.org/10.1364/OE.8.000377	journal	January 2001
Attosecond physics 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 https://doi.org/10.2351/1.5061046	conference	January 2007
High-harmonic spectroscopy of oriented OCS molecules: emission of even and odd harmonics Kraus, Peter M.; Rupenyan-Vasileva, Alisa Bohos; Wörner, Hans Jakob ETH Zurich https://doi.org/10.3929/ethz-a-010780595	text	January 2012
Measurement and laser control of attosecond charge migration in ionized iodoacetylene Kraus, Peter M.; Mignolet, Benoît; Baykusheva, Denitsa ETH Zurich https://doi.org/10.3929/ethz-a-010782069	text	January 2015
Quantitative Rescattering Theory for high-order harmonic generation from molecules Le, Anh-Thu; Lucchese, R. R.; Tonzani, S. arXiv https://doi.org/10.48550/arxiv.0903.5354	text	January 2009
Attosecond control of electrons emitted from a nanoscale metal tip Krüger, Michael; Schenk, Markus; Hommelhoff, Peter arXiv https://doi.org/10.48550/arxiv.1107.1591	text	January 2011
Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Govind, Niranjan arXiv https://doi.org/10.48550/arxiv.1203.2357	text	January 2012
Optimal control of strong-field ionization with time-dependent density-functional theory Hellgren, M.; Rasanen, E.; Gross, E. K. U. arXiv https://doi.org/10.48550/arxiv.1309.0786	text	January 2013
A density functional theory with correct long-range asymptotic behavior Baer, Roi; Neuhauser, Daniel arXiv https://doi.org/10.48550/arxiv.cond-mat/0408664	text	January 2004
A well-tempered density functional theory of electrons in molecules Livshits, Ester; Baer, Roi arXiv https://doi.org/10.48550/arxiv.cond-mat/0701493	text	January 2007

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X-ray linear and non-linear spectroscopy of the ESCA molecule Nenov, Artur; Segatta, Francesco; Bruner, Adam The Journal of Chemical Physics, Vol. 151, Issue 11 https://doi.org/10.1063/1.5116699	journal	September 2019
Resolution-of-the-identity approximation for complex-scaled basis functions Hernández Vera, Mario; Jagau, Thomas-C. The Journal of Chemical Physics, Vol. 151, Issue 11 https://doi.org/10.1063/1.5119695	journal	September 2019
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Stochastic Time-Dependent DFT with Optimally Tuned Range-Separated Hybrids: Application to Excitonic Effects in Large Phosphorene Sheets Vlcek, Vojtech; Baer, Roi; Neuhauser, Daniel arXiv https://doi.org/10.48550/arxiv.1903.04604	text	January 2019

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