Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
11 Apr 2023
11 Apr 2023
Historique:
medline:
25
3
2023
pubmed:
25
3
2023
entrez:
24
3
2023
Statut:
ppublish
Résumé
We present an accurate and efficient approach to computing the linear and nonlinear optical spectroscopy of a closed quantum system subject to impulsive interactions with an incident electromagnetic field. It incorporates the effect of ultrafast nonadiabatic dynamics by means of explicit numerical propagation of the nuclear wave packet. The fundamental expressions for the evaluation of first- and higher-order response functions are recast in a general form that can be used with any quantum dynamics code capable of computing the overlap of nuclear wave packets evolving in different states. Here we present the evaluation of these expressions with the multiconfiguration time-dependent Hartree (MCTDH) method. Application is made to pyrene, excited to its lowest bright excited state
Identifiants
pubmed: 36961952
doi: 10.1021/acs.jctc.2c01059
pmc: PMC10100531
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2075-2091Références
Nature. 2005 Mar 31;434(7033):625-8
pubmed: 15800619
J Chem Theory Comput. 2021 Sep 14;17(9):5684-5703
pubmed: 34469685
J Chem Theory Comput. 2021 Nov 9;17(11):7134-7145
pubmed: 34676761
J Chem Phys. 2008 Apr 28;128(16):164116
pubmed: 18447430
J Phys Chem Lett. 2018 Apr 5;9(7):1534-1541
pubmed: 29504764
J Chem Phys. 2011 Jan 28;134(4):044135
pubmed: 21280715
Annu Rev Phys Chem. 2021 Apr 20;72:165-188
pubmed: 33395546
J Chem Theory Comput. 2012 May 8;8(5):1706-13
pubmed: 26593664
Faraday Discuss. 2016 Dec 16;194:731-746
pubmed: 27711829
J Chem Phys. 2019 Feb 14;150(6):064112
pubmed: 30769994
J Chem Phys. 2016 Aug 28;145(8):084305
pubmed: 27586920
J Phys Chem A. 2017 Dec 21;121(50):9567-9578
pubmed: 29172500
Photochem Photobiol. 2017 Nov;93(6):1368-1380
pubmed: 28380692
Phys Chem Chem Phys. 2015 Dec 14;17(46):30925-36
pubmed: 26084213
J Chem Phys. 2021 Mar 14;154(10):104106
pubmed: 33722019
Phys Chem Chem Phys. 2018 May 9;20(18):12746-12754
pubmed: 29697135
Chem Rev. 2009 Jun;109(6):2350-408
pubmed: 19432416
J Chem Phys. 2012 Jun 28;136(24):244104
pubmed: 22755562
J Chem Theory Comput. 2022 Jun 14;18(6):3718-3736
pubmed: 35377648
J Chem Theory Comput. 2021 Mar 9;17(3):1691-1700
pubmed: 33606542
J Chem Phys. 2019 Sep 28;151(12):124114
pubmed: 31575192
Proc Natl Acad Sci U S A. 2021 Jan 19;118(3):
pubmed: 33436412
J Phys Chem A. 2009 Dec 3;113(48):13475-82
pubmed: 19831416
J Chem Phys. 2022 Sep 21;157(11):114104
pubmed: 36137795
Phys Rev A. 1990 Dec 1;42(11):6920-6923
pubmed: 9903998
J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964
pubmed: 31509407
J Chem Phys. 2020 Jul 14;153(2):020901
pubmed: 32668942
Phys Chem Chem Phys. 2020 Nov 21;22(43):25272-25283
pubmed: 33135692
Phys Chem Chem Phys. 2018 Dec 19;21(1):57-69
pubmed: 30306987
J Chem Theory Comput. 2020 Sep 8;16(9):5792-5808
pubmed: 32687360
J Chem Phys. 2009 Feb 7;130(5):054109
pubmed: 19206960
J Chem Phys. 2018 Jun 28;148(24):244701
pubmed: 29960299
Chem Rev. 2019 Aug 28;119(16):9361-9380
pubmed: 31276384
Nat Commun. 2018 Oct 29;9(1):4502
pubmed: 30374057
J Phys Chem Lett. 2018 Sep 6;9(17):5189-5195
pubmed: 30145893
Faraday Discuss. 2013;163:223-42; discussion 243-75
pubmed: 24020205
J Chem Phys. 2020 Jul 28;153(4):044127
pubmed: 32752702
J Comput Chem. 2021 Apr 5;42(9):644-659
pubmed: 33556195
J Chem Phys. 2015 Jun 7;142(21):212443
pubmed: 26049463
Chem Rev. 2018 Aug 8;118(15):6975-7025
pubmed: 29558159
Proc Natl Acad Sci U S A. 2020 Sep 29;117(39):24069-24075
pubmed: 32929028
J Chem Phys. 2019 Jun 7;150(21):214105
pubmed: 31176339
J Am Chem Soc. 2018 Nov 28;140(47):16087-16093
pubmed: 30380844
Faraday Discuss. 2019 Dec 16;221(0):219-244
pubmed: 31544178
J Am Chem Soc. 2021 Dec 29;143(51):21474-21477
pubmed: 34905690
J Chem Theory Comput. 2015 Aug 11;11(8):3755-71
pubmed: 26574458
J Chem Theory Comput. 2016 Dec 13;12(12):5979-5989
pubmed: 27759961
Phys Rev Lett. 2015 Nov 6;115(19):193003
pubmed: 26588377
J Phys Chem Lett. 2020 Nov 19;11(22):9788-9794
pubmed: 33147966
J Chem Theory Comput. 2018 Feb 13;14(2):856-866
pubmed: 29244497
J Chem Phys. 2020 Jan 31;152(4):040903
pubmed: 32007028
Acc Chem Res. 2009 Sep 15;42(9):1290-8
pubmed: 19449854
J Phys Chem Lett. 2019 Jun 20;10(12):3481-3487
pubmed: 31081636
J Chem Phys. 2020 Jun 7;152(21):214117
pubmed: 32505150
J Chem Theory Comput. 2018 Feb 13;14(2):820-832
pubmed: 29207245