Quantum dynamics in open quantum-classical systems

Journal of Physics Condensed Matter, Год журнала: 2015, Номер 27(7), С. 073201 - 073201

Опубликована: Янв. 30, 2015

Often quantum systems are not isolated and interactions with their environments must be taken into account. In such open these environmental can lead to decoherence dissipation, which have a marked influence on the properties of system. many instances environment is well-approximated by classical mechanics, so that one led consider dynamics quantum-classical systems. Since full dynamical description large many-body currently feasible, mixed methods provide accurate computationally tractable ways follow both system its environment. This review focuses Liouville dynamics, several descriptions, discusses problems arise when attempts combine coherence in systems, nonadiabatic surface-hopping mean-field theories relation as well for simulating dynamics.

Язык: Английский

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Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications

Chemical Reviews, Год журнала: 2015, Номер 115(10), С. 4063 - 4114

Опубликована: Апрель 6, 2015

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTTheoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and ApplicationsLuc Vereecken*†, David R. Glowacki*‡§∥⊥, Michael J. Pilling*#View Author Information† Max Planck Institute for Chemistry, 55128 Mainz, Germany‡ PULSE Department of Stanford University, Stanford, California 94305, United States§ SLAC National Accelerator Laboratory, Menlo Park, 94025, States∥ School University Bristol, Bristol BS8 1TS, Kingdom⊥ Computer Science, 1UB, Kingdom# Leeds, Leeds LS2 9JT, Kingdom*Phone: +49-6131-3054075. Fax: +49-6131-3054009. E-mail: [email protected]*Phone: +1-415-568-1401. +44-1943-608239. +44-113-3436401. protected]Cite this: Chem. Rev. 2015, 115, 10, 4063–4114Publication Date (Web):April 6, 2015Publication History Received1 September 2014Published online6 April 2015Published inissue 27 May 2015https://pubs.acs.org/doi/10.1021/cr500488phttps://doi.org/10.1021/cr500488preview-articleACS PublicationsCopyright © 2015 American SocietyRequest reuse permissionsArticle Views4576Altmetric-Citations164LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads since November 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated to reflect usage leading up last few days.Citations number other articles citing this article, calculated by Crossref daily. Find more information about citation counts.The Altmetric Attention Score is a quantitative measure attention that research has received online. Clicking on donut icon will load page at altmetric.com with additional details score social media presence given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Chemical calculations,Chemical reactions,Energy,Molecules,Potential energy Get e-Alerts

Язык: Английский

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High-Fidelity Potential Energy Surfaces for Gas-Phase and Gas–Surface Scattering Processes from Machine Learning

The Journal of Physical Chemistry Letters, Год журнала: 2020, Номер 11(13), С. 5120 - 5131

Опубликована: Июнь 9, 2020

In this Perspective, we review recent advances in constructing high-fidelity potential energy surfaces (PESs) from discrete ab initio points, using machine learning tools. Such PESs, albeit with substantial initial investments, provide significantly higher efficiency than direct dynamics methods and/or high accuracy at a level that is not affordable by on-the-fly approaches. These PESs only are necessity for quantum dynamical studies because of delocalization wave packets but also enable the study low-probability and long-time events (quasi-)classical treatments. Our focus here on inelastic reactive scattering processes, which more challenging bound systems involvement continua. Relevant applications developments processes both gas phase gas-surface interfaces discussed.

Язык: Английский

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Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures

Chemical Reviews, Год журнала: 2015, Номер 115(12), С. 5929 - 5978

Опубликована: Май 20, 2015

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTLight-Driven and Phonon-Assisted Dynamics in Organic Semiconductor NanostructuresSvetlana Kilina†, Dmitri Kilin‡, Sergei Tretiak*§View Author Information† Chemistry Biochemistry Department, North Dakota State University, Fargo, 5810, United States‡ Department of Chemistry, University South Dakota, Vermillion, 57069, States§ Theoretical Division, Center for Nonlinear Studies (CNLS) Integrated Nanotechnologies (CINT), Los Alamos National Laboratory, Alamos, New Mexico 87545, States*E-mail: [email protected]Cite this: Chem. Rev. 2015, 115, 12, 5929–5978Publication Date (Web):May 20, 2015Publication History Received10 January 2015Published online20 May inissue 24 June 2015https://pubs.acs.org/doi/10.1021/acs.chemrev.5b00012https://doi.org/10.1021/acs.chemrev.5b00012review-articleACS PublicationsCopyright © 2015 American Chemical SocietyRequest reuse permissionsArticle Views5076Altmetric-Citations160LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads since November 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated to reflect usage leading up last few days.Citations number other articles citing this article, calculated by Crossref daily. Find more information about citation counts.The Altmetric Attention Score is a quantitative measure attention that research has received online. Clicking on donut icon will load page at altmetric.com with additional details score social media presence given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Carbon nanotubes,Coupling reactions,Electrical energy,Excitons,Quantum dots Get e-Alerts

Язык: Английский

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Quantum localization and delocalization of charge carriers in organic semiconducting crystals

Nature Communications, Год журнала: 2019, Номер 10(1)

Опубликована: Авг. 26, 2019

Charge carrier transport in organic semiconductors is at the heart of many revolutionary technologies ranging from transistors, light-emitting diodes, flexible displays and photovoltaic cells. Yet, nature charge carriers their mechanism these materials still unclear. Here we show that by solving time-dependent electronic Schrödinger equation coupled to nuclear motion for eight molecular crystals, excess forms a polaron delocalized over up 10-20 molecules most conductive crystals. The propagates through crystal diffusive jumps several lattice spacings time during which it expands more than twice its size. Computed values size mobility are excellent agreement with experimental estimates correlate very well recently proposed transient localization theory.

Язык: Английский

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