An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules

Freixas, Victor M.; Fernandez-Alberti, Sebastian; Makhov, Dmitry V.; Tretiak, Sergei; Shalashilin, Dmitrii

doi:10.1039/C8CP02321B

Title: An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C8CP02321B· OSTI ID:1454892

^[1];

^[1]; Makhov, Dmitry V. ^[2]; Tretiak, Sergei ^[3]; Shalashilin, Dmitrii ^[4]

Universidad Nacional de Quilmes, B1876BXD Bernal, Argentina
School of Chemistry, University of Leeds, Leeds LS2 9JT, UK, School of Mathematics
Center for Nonlinear Studies (CNLS), and Center for Integrated Nanotechnologies (CINT), Los Alamos National Laboratory, Los Alamos, USA
School of Chemistry, University of Leeds, Leeds LS2 9JT, UK

Here in this paper, we present a new implementation of the Ab Initio Multiple Cloning (AIMC) method, which is applied for non-adiabatic excited-state molecular dynamics simulations of photoinduced processes in conjugated molecules. Within our framework, the multidimensional wave-function is decomposed into a superposition of a number of Gaussian coherent states guided by Ehrenfest trajectories that are suited to clone and swap their electronic amplitudes throughout the simulation. New generalized cloning criteria are defined and tested. Because of sharp changes of the electronic states, which are common for conjugated polymers, the electronic parts of the Gaussian coherent states are represented in the Time Dependent Diabatic Basis (TDDB). The input to these simulations in terms of the excited-state energies, gradients and non-adiabatic couplings, is calculated on-the-fly using the Collective Electron Oscillator (CEO) approach. As a test case, we consider the photoinduced unidirectional electronic and vibrational energy transfer between two- and three-ring linear poly(phenylene ethynylene) units linked by meta-substitution. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer between dendritic branches are discussed.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396; 89233218CNA000001; EP/P021123/1; EP/N007549/1

OSTI ID:: 1454892

Alternate ID(s):: OSTI ID: 1483522

Report Number(s):: LA-UR-18-23123; PPCPFQ

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 20 Journal Issue: 26; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 24 works

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References (72)

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems Worth, G. A.; Robb, M. A.; Lasorne, B. Molecular Physics, Vol. 106, Issue 16-18 https://doi.org/10.1080/00268970802172503	journal	August 2008
Coherently wired light-harvesting in photosynthetic marine algae at ambient temperature Collini, Elisabetta; Wong, Cathy Y.; Wilk, Krystyna E. Nature, Vol. 463, Issue 7281 https://doi.org/10.1038/nature08811	journal	February 2010
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems Akimov, Alexey V.; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400641n	journal	October 2013
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics Makhov, Dmitry V.; Glover, William J.; Martinez, Todd J. The Journal of Chemical Physics, Vol. 141, Issue 5 https://doi.org/10.1063/1.4891530	journal	August 2014
Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer Mendive-Tapia, David; Lasorne, Benjamin; Worth, Graham A. Physical Chemistry Chemical Physics, Vol. 12, Issue 48 https://doi.org/10.1039/c0cp01757d	journal	January 2010
Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine Mai, Sebastian; Marquetand, Philipp; Richter, Martin ChemPhysChem, Vol. 14, Issue 13 https://doi.org/10.1002/cphc.201300370	journal	July 2013
Reversible fluorescence quenching in carbon nanotubes for biomolecular sensing Satishkumar, B. C.; Brown, Leif O.; Gao, Yuan Nature Nanotechnology, Vol. 2, Issue 9 https://doi.org/10.1038/nnano.2007.261	journal	September 2007
Proton transfer in solution: Molecular dynamics with quantum transitions Hammes‐Schiffer, Sharon; Tully, John C. The Journal of Chemical Physics, Vol. 101, Issue 6 https://doi.org/10.1063/1.467455	journal	September 1994
Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs Curchod, Basile F. E.; Sisto, Aaron; Martínez, Todd J. The Journal of Physical Chemistry A, Vol. 121, Issue 1 https://doi.org/10.1021/acs.jpca.6b09962	journal	December 2016
Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations Mewes, Stefanie A.; Mewes, Jan-Michael; Dreuw, Andreas Physical Chemistry Chemical Physics, Vol. 18, Issue 4 https://doi.org/10.1039/C5CP07077E	journal	January 2016
Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging Makhov, Dmitry V.; Saita, Kenichiro; Martinez, Todd J. Physical Chemistry Chemical Physics, Vol. 17, Issue 5 https://doi.org/10.1039/C4CP04571H	journal	January 2015
Laminated fabrication of polymeric photovoltaic diodes Granström, M.; Petritsch, K.; Arias, A. C. Nature, Vol. 395, Issue 6699 https://doi.org/10.1038/26183	journal	September 1998
High-Resolution Inkjet Printing of All-Polymer Transistor Circuits Sirringhaus, H.; Kawase, T.; Friend, R. H. Science, Vol. 290, Issue 5499, p. 2123-2126 https://doi.org/10.1126/science.290.5499.2123	journal	December 2000
Computational Study of Photoexcited Dynamics in Bichromophoric Cross-Shaped Oligofluorene Ondarse-Alvarez, D.; Oldani, N.; Tretiak, S. The Journal of Physical Chemistry A, Vol. 118, Issue 45 https://doi.org/10.1021/jp504720n	journal	October 2014
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics Liu, Jie; Thiel, Walter The Journal of Chemical Physics, Vol. 148, Issue 15 https://doi.org/10.1063/1.5022466	journal	April 2018
The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems Barbatti, Mario; Granucci, Giovanni; Persico, Maurizio Journal of Photochemistry and Photobiology A: Chemistry, Vol. 190, Issue 2-3 https://doi.org/10.1016/j.jphotochem.2006.12.008	journal	August 2007
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model Sisto, Aaron; Stross, Clem; van der Kamp, Marc W. Physical Chemistry Chemical Physics, Vol. 19, Issue 23 https://doi.org/10.1039/C7CP00492C	journal	January 2017
The phase space CCS approach to quantum and semiclassical molecular dynamics for high-dimensional systems Shalashilin, Dmitrii V.; Child, Mark S. Chemical Physics, Vol. 304, Issue 1-2 https://doi.org/10.1016/j.chemphys.2004.06.013	journal	September 2004
Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations Wolf, T. J. A.; Kuhlman, T. S.; Schalk, O. Phys. Chem. Chem. Phys., Vol. 16, Issue 23 https://doi.org/10.1039/C4CP00977K	journal	January 2014
Mixed quantum–classical dynamics Tully, John C. Faraday Discussions, Vol. 110 https://doi.org/10.1039/a801824c	journal	January 1998
Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach Fernandez-Alberti, Sebastian; Makhov, Dmitry V.; Tretiak, Sergei Physical Chemistry Chemical Physics, Vol. 18, Issue 15 https://doi.org/10.1039/C5CP07332D	journal	January 2016
Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir The Journal of Physical Chemistry B, Vol. 115, Issue 18 https://doi.org/10.1021/jp109522g	journal	May 2011
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E. Accounts of Chemical Research, Vol. 47, Issue 4 https://doi.org/10.1021/ar400263p	journal	February 2014
Trees to trap photons Mukamel, Shaul Nature, Vol. 388, Issue 6641 https://doi.org/10.1038/41219	journal	July 1997
Molecular Understanding of Organic Solar Cells: The Challenges Brédas, Jean-Luc; Norton, Joseph E.; Cornil, Jérôme Accounts of Chemical Research, Vol. 42, Issue 11 https://doi.org/10.1021/ar900099h	journal	November 2009
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules Tretiak, Sergei; Mukamel, Shaul Chemical Reviews, Vol. 102, Issue 9 https://doi.org/10.1021/cr0101252	journal	September 2002
Two-Dimensional Real-Space Analysis of Optical Excitations in Acceptor-Substituted Carotenoids Tretiak, Sergei; Chernyak, Vladimir; Mukamel, Shaul Journal of the American Chemical Society, Vol. 119, Issue 47 https://doi.org/10.1021/ja9720164	journal	November 1997
Photoinduced Excited-State Energy-Transfer Dynamics of a Nitrogen-Cored Symmetric Dendrimer: From the Perspective of the Jahn–Teller Effect Huang, Jing; Du, Likai; Wang, Jun The Journal of Physical Chemistry C, Vol. 119, Issue 14 https://doi.org/10.1021/jp512496z	journal	March 2015
Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives Crespo-Hernández, Carlos E.; Martínez-Fernández, Lara; Rauer, Clemens Journal of the American Chemical Society, Vol. 137, Issue 13 https://doi.org/10.1021/ja512536c	journal	March 2015
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model Dewar, Michael J. S.; Zoebisch, Eve G.; Healy, Eamonn F. Journal of the American Chemical Society, Vol. 107, Issue 13 https://doi.org/10.1021/ja00299a024	journal	June 1985
Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment Ruckenbauer, Matthias; Barbatti, Mario; Müller, Thomas The Journal of Physical Chemistry A, Vol. 117, Issue 13 https://doi.org/10.1021/jp400401f	journal	February 2013
Improved quantum efficiency for electroluminescence in semiconducting polymers Cao, Yong; Parker, Ian D.; Yu, Gang Nature, Vol. 397, Issue 6718 https://doi.org/10.1038/17087	journal	February 1999
Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA Zelený, Tomáš; Hobza, Pavel; Nachtigallová, Dana Collection of Czechoslovak Chemical Communications, Vol. 76, Issue 6 https://doi.org/10.1135/cccc2011046	journal	January 2011
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction Akimov, Alexey V.; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400934c	journal	January 2014
Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E. Chemical Physics Letters, Vol. 590 https://doi.org/10.1016/j.cplett.2013.10.052	journal	December 2013
Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers Fernandez-Alberti, S.; Roitberg, Adrian E.; Kleiman, Valeria D. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4745835	journal	December 2012
Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer ^† Fernandez-Alberti, Sebastian; Kleiman, Valeria D.; Tretiak, Sergei The Journal of Physical Chemistry A, Vol. 113, Issue 26 https://doi.org/10.1021/jp900904q	journal	July 2009
Photoinduced dynamics in cycloparaphenylenes: planarization, electron–phonon coupling, localization and intra-ring migration of the electronic excitation Oldani, N.; Doorn, S. K.; Tretiak, S. Physical Chemistry Chemical Physics, Vol. 19, Issue 45 https://doi.org/10.1039/C7CP06426H	journal	January 2017
Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach Makhov, Dmitry V.; Martinez, Todd J.; Shalashilin, Dmitrii V. Faraday Discussions, Vol. 194 https://doi.org/10.1039/C6FD00073H	journal	January 2016
On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei Mead, C. Alden; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 70, Issue 5 https://doi.org/10.1063/1.437734	journal	March 1979
Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine Shalashilin, Dmitrii V. The Journal of Chemical Physics, Vol. 132, Issue 24 https://doi.org/10.1063/1.3442747	journal	June 2010
Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations Galindo, Johan F.; Atas, Evrim; Altan, Aysun Journal of the American Chemical Society, Vol. 137, Issue 36 https://doi.org/10.1021/jacs.5b04075	journal	July 2015
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases Barbatti, M.; Aquino, A. J. A.; Szymczak, J. J. Proceedings of the National Academy of Sciences, Vol. 107, Issue 50 https://doi.org/10.1073/pnas.1014982107	journal	November 2010
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method Saita, Kenichiro; Shalashilin, Dmitrii V. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4734313	journal	December 2012
Full quantum mechanical molecular dynamics using Gaussian wavepackets Worth, Graham A.; Burghardt, Irene Chemical Physics Letters, Vol. 368, Issue 3-4 https://doi.org/10.1016/S0009-2614(02)01920-6	journal	January 2003
Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry Bera, Anupam; Ghosh, Jayanta; Bhattacharya, Atanu The Journal of Chemical Physics, Vol. 147, Issue 4 https://doi.org/10.1063/1.4993947	journal	July 2017
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules Fernandez-Alberti, Sebastian; Roitberg, Adrian E.; Nelson, Tammie The Journal of Chemical Physics, Vol. 137, Issue 1 https://doi.org/10.1063/1.4732536	journal	July 2012
Does Stacking Restrain the Photodynamics of Individual Nucleobases? Nachtigallová, Dana; Zelený, Tomáš; Ruckenbauer, Matthias Journal of the American Chemical Society, Vol. 132, Issue 24 https://doi.org/10.1021/ja1029705	journal	June 2010
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J. The Journal of Physical Chemistry A, Vol. 104, Issue 22 https://doi.org/10.1021/jp994174i	journal	June 2000
Dendrimer photoantenna supermolecules: energetic funnels, exciton hopping and correlated excimer formation Swallen, S. F.; Kopelman, R.; Moore, J. S. Journal of Molecular Structure, Vol. 485-486 https://doi.org/10.1016/S0022-2860(99)00188-X	journal	August 1999
Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study Bricker, William P.; Shenai, Prathamesh M.; Ghosh, Avishek Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep13625	journal	September 2015
A b initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach Makhov, Dmitry V.; Symonds, Christopher; Fernandez-Alberti, Sebastian Chemical Physics, Vol. 493 https://doi.org/10.1016/j.chemphys.2017.04.003	journal	August 2017
Excitonic couplings and electronic coherence in bridged naphthalene dimers Tretiak, S.; Zhang, W. M.; Chernyak, V. Proceedings of the National Academy of Sciences, Vol. 96, Issue 23 https://doi.org/10.1073/pnas.96.23.13003	journal	November 1999
Recursive density‐matrix‐spectral‐moment algorithm for molecular nonlinear polarizabilities Tretiak, Sergei; Chernyak, Vladimir; Mukamel, Shaul The Journal of Chemical Physics, Vol. 105, Issue 19 https://doi.org/10.1063/1.472621	journal	November 1996
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine Zelený, Tomáš; Ruckenbauer, Matthias; Aquino, Adelia J. A. Journal of the American Chemical Society, Vol. 134, Issue 33 https://doi.org/10.1021/ja3028845	journal	August 2012
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping Stojanović, Ljiljana; Aziz, Saadullah G.; Hilal, Rifaat H. Journal of Chemical Theory and Computation, Vol. 13, Issue 12 https://doi.org/10.1021/acs.jctc.7b01000	journal	November 2017
Quantal Phase Factors Accompanying Adiabatic Changes Berry, M. V. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 392, Issue 1802 https://doi.org/10.1098/rspa.1984.0023	journal	March 1984
Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem Ben-Nun, M.; Martı́nez, Todd J. The Journal of Chemical Physics, Vol. 108, Issue 17 https://doi.org/10.1063/1.476142	journal	May 1998
Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution Ondarse-Alvarez, D.; Kömürlü, S.; Roitberg, A. E. Physical Chemistry Chemical Physics, Vol. 18, Issue 36 https://doi.org/10.1039/C6CP04448D	journal	January 2016
Quantum dynamics simulations using Gaussian wavepackets: the vMCG method Richings, G. W.; Polyak, I.; Spinlove, K. E. International Reviews in Physical Chemistry, Vol. 34, Issue 2 https://doi.org/10.1080/0144235X.2015.1051354	journal	April 2015
A general method to describe intersystem crossing dynamics in trajectory surface hopping Mai, Sebastian; Marquetand, Philipp; González, Leticia International Journal of Quantum Chemistry, Vol. 115, Issue 18 https://doi.org/10.1002/qua.24891	journal	March 2015
Electronic Coherence and Collective Optical Excitations of Conjugated Molecules Mukamel, S. Science, Vol. 277, Issue 5327 https://doi.org/10.1126/science.277.5327.781	journal	August 1997
Dynamics of Light Harvesting in Photosynthesis Cheng, Yuan-Chung; Fleming, Graham R. Annual Review of Physical Chemistry, Vol. 60, Issue 1 https://doi.org/10.1146/annurev.physchem.040808.090259	journal	May 2009
Nonadiabatic dynamics by mean-field and surface-hopping approaches: energy conservation considerations Fiedler, Steven L.; Eloranta, Jussi Molecular Physics, Vol. 108, Issue 11 https://doi.org/10.1080/00268971003720314	journal	June 2010
Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer Zheng, Fulu; Fernandez-Alberti, Sebastian; Tretiak, Sergei The Journal of Physical Chemistry B, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpcb.7b02021	journal	May 2017
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings Richter, Martin; Marquetand, Philipp; González-Vázquez, Jesús Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct1007394	journal	March 2011
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H ⁺ with D ₂ Tully, John C.; Preston, Richard K. The Journal of Chemical Physics, Vol. 55, Issue 2 https://doi.org/10.1063/1.1675788	journal	July 1971
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
Electronic Spectra of the Nanostar Dendrimer: Theory and Experiment Palma, Julio L.; Atas, Evrim; Hardison, Lindsay The Journal of Physical Chemistry C, Vol. 114, Issue 48 https://doi.org/10.1021/jp1062918	journal	October 2010
Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets Thompson, Alexis L.; Punwong, Chutintorn; Martínez, Todd J. Chemical Physics, Vol. 370, Issue 1-3 https://doi.org/10.1016/j.chemphys.2010.03.020	journal	May 2010
Self-Trapping of Excitons, Violation of Condon Approximation, and Efficient Fluorescence in Conjugated Cycloparaphenylenes Adamska, Lyudmyla; Nayyar, Iffat; Chen, Hang Nano Letters, Vol. 14, Issue 11 https://doi.org/10.1021/nl503133e	journal	October 2014
An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications Du, Likai; Lan, Zhenggang Journal of Chemical Theory and Computation, Vol. 11, Issue 4 https://doi.org/10.1021/ct501106d	journal	March 2015

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