Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry

The Journal of Physical Chemistry. a
Lin ShenWei-Hai Fang

Abstract

The mixed quantum-classical dynamical approaches have been widely used to study nonadiabatic phenomena in photochemistry and photobiology, in which the time evolutions of the electronic and nuclear subsystems are treated based on quantum and classical mechanics, respectively. The key issue is how to deal with coherence and decoherence during the propagation of the two subsystems, which has been the subject of numerous investigations for a few decades. A brief description on Ehrenfest mean-field and surface-hopping (SH) methods is first provided, and then different algorithms for treatment of quantum decoherence are reviewed in the present paper. More attentions were paid to quantum trajectory mean-field (QTMF) method under the picture of quantum measurements, which is able to overcome the overcoherence problem. Furthermore, the combined QTMF and SH algorithm is proposed in the present work, which takes advantages of the QTMF and SH methods. The potential to extend the applicability of the QTMF method was briefly discussed, such as the generalization to other type of nonadiabatic transitions, the combination with multiscale computational models, and possible improvements on its accuracy and efficiency by using machine-learning t...Continue Reading

References

Mar 12, 2004·Annual Review of Physical Chemistry·M W Schmidt, M S Gordon
May 1, 2004·Annual Review of Physical Chemistry·Graham A Worth, Lorenz S Cederbaum
Jul 23, 2004·The Journal of Chemical Physics·Chaoyuan ZhuDonald G Truhlar
Apr 8, 2006·Annual Review of Physical Chemistry·Raymond Kapral
Jul 13, 2006·The Journal of Physical Chemistry. a·Michael F Herman
Dec 19, 2008·The Journal of Physical Chemistry. B·Aaron M VirshupTodd J Martínez
Apr 10, 2009·The Journal of Chemical Physics·Sandy YangTodd J Martínez
Jan 9, 2010·Annual Review of Physical Chemistry·Troy Van VoorhisQin Wu
Jul 30, 2010·The Journal of Physical Chemistry. a·Yingli NiuZhigang Shuai
Sep 28, 2010·Physical Review Letters·Ali AbediE K U Gross
Oct 15, 2010·The Journal of Chemical Physics·Giovanni GranucciAlberto Zoccante
Jan 19, 2011·The Journal of Chemical Physics·Joseph E Subotnik, Neil Shenvi
Nov 5, 2011·Chemical Reviews·David R Yarkony
Jan 17, 2012·Annual Review of Physical Chemistry·M E Casida, M Huix-Rotllant
Jun 21, 2012·The Journal of Chemical Physics·Ruomu Jiang, Edwin L Sibert
Dec 20, 2012·The Journal of Chemical Physics·Giovanni GranucciGloria Spighi
Dec 20, 2012·The Journal of Chemical Physics·Ali AbediE K U Gross
Mar 6, 2013·Accounts of Chemical Research·Heather M JaegerOleg V Prezhdo
Apr 30, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Basile F E CurchodIvano Tavernelli
May 24, 2014·The Journal of Chemical Physics·Alexey V AkimovOleg V Prezhdo
Aug 12, 2014·The Journal of Chemical Physics·Dmitry V MakhovDmitrii V Shalashilin
Oct 3, 2014·The Journal of Chemical Physics·Ganglong Cui, Walter Thiel
Apr 9, 2015·Chemical Reviews·Lung Wa ChungKeiji Morokuma
Nov 18, 2015·Journal of Chemical Theory and Computation·Weifeng Hu, Garnet Kin-Lic Chan
May 10, 2011·Journal of Chemical Theory and Computation·Martin RichterLeticia González
Mar 17, 2016·Annual Review of Physical Chemistry·Dong H Zhang, Hua Guo
Apr 1, 2016·Journal of Chemical Theory and Computation·Federica AgostiniEberhard K U Gross
May 25, 2016·Annual Review of Physical Chemistry·Joseph E SubotnikNicole Bellonzi
Jul 13, 2016·Proceedings of the National Academy of Sciences of the United States of America·Tobias MorawietzJörg Behler
Aug 24, 2016·Journal of Chemical Theory and Computation·Lin ShenWeitao Yang

❮ Previous
Next ❯

Citations

Jun 19, 2021·Physical Chemistry Chemical Physics : PCCP·Diandong TangWei-Hai Fang
Sep 18, 2020·The Journal of Physical Chemistry Letters·Jiabo Xu, Linjun Wang
Aug 14, 2020·The Journal of Physical Chemistry Letters·Lin ShenWei-Hai Fang

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.