Journal ArticleDOI
Understanding the Surface Hopping View of Electronic Transitions and Decoherence.
Reads0
Chats0
TLDR
A current, up-to-date review of the surface hopping methodology for solving nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping algorithm is presented.Abstract:
We present a current, up-to-date review of the surface hopping methodology for solving nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping algorithm. After reviewing the original motivation for and failures of the algorithm, we give a detailed examination of modern advances, focusing on both theoretical and practical issues. We highlight how one can partially derive surface hopping from the Schrodinger equation in the adiabatic basis, how one can change basis within the surface hopping algorithm, and how one should understand and apply the notions of decoherence and wavepacket bifurcation. The question of time reversibility and detailed balance is also examined at length. Recent applications to photoexcited conjugated polymers are discussed briefly.read more
Citations
More filters
Journal ArticleDOI
Spin-Vibronic Mechanism for Intersystem Crossing
TL;DR: The theory and fundamental principles of the spin-vibronic mechanism for ISC are presented, followed by empirical rules to estimate the rate of ISC within this regime.
Journal ArticleDOI
Ab Initio Nonadiabatic Quantum Molecular Dynamics.
TL;DR: A review of methods that can describe nonadiabatic dynamics in molecules, with emphasis on those that are able to simultaneously address the quantum mechanics of both electrons and nuclei.
Journal ArticleDOI
Polariton chemistry: controlling molecular dynamics with optical cavities
Raphael F. Ribeiro,Luis A. Martínez-Martínez,Matthew Du,Jorge A. Campos-Gonzalez-Angulo,Joel Yuen-Zhou +4 more
TL;DR: In this paper, the effective theories of molecular polaritons are explained, which form a basis for the interpretation and guidance of experiments at the strong coupling limit and are illustrated with the analysis of innovative applications of strongly coupled molecular-photonic systems to chemical phenomena of fundamental importance to future technologies.
Journal ArticleDOI
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.
TL;DR: This review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years, and stresses the relations between approaches and their domains of application.
Journal ArticleDOI
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky,Andrew T.B. Gilbert,Andrew T.B. Gilbert,Xintian Feng,Xintian Feng,Joonho Lee,Yuezhi Mao,Narbe Mardirossian,Narbe Mardirossian,Pavel Pokhilko,Alec F. White,Marc P. Coons,Adrian L. Dempwolff,Zhengting Gan,Diptarka Hait,Paul R. Horn,Leif D. Jacobson,Ilya Kaliman,Jörg Kussmann,Adrian W. Lange,Ka Un Lao,Daniel S. Levine,Jie Liu,Jie Liu,Simon C. McKenzie,Adrian F. Morrison,Kaushik D. Nanda,Felix Plasser,Felix Plasser,Dirk R. Rehn,Marta L. Vidal,Zhi-Qiang You,Zhi-Qiang You,Ying Zhu,Bushra Alam,Benjamin J. Albrecht,Abdulrahman Aldossary,Ethan Alguire,J. Andersen,Vishikh Athavale,Dennis Barton,Khadiza Begam,Andrew Behn,Nicole Bellonzi,Yves A. Bernard,Eric J. Berquist,Hugh G. A. Burton,Abel Carreras,Kevin Carter-Fenk,Romit Chakraborty,Romit Chakraborty,Alan D. Chien,Kristina D. Closser,Vale Cofer-Shabica,Saswata Dasgupta,Marc de Wergifosse,Jia Deng,Michael Diedenhofen,Hainam Do,Sebastian Ehlert,Po Tung Fang,Shervin Fatehi,Shervin Fatehi,Shervin Fatehi,Qingguo Feng,Triet Friedhoff,James R. Gayvert,Qinghui Ge,Gergely Gidofalvi,Matthew Goldey,Joseph Gomes,Cristina E. González-Espinoza,Sahil Gulania,Anastasia O. Gunina,Magnus W. D. Hanson-Heine,Phillip H.P. Harbach,Andreas W. Hauser,Michael F. Herbst,Michael F. Herbst,Mario Hernández Vera,Manuel Hodecker,Zachary C. Holden,Shannon E. Houck,Xunkun Huang,Kerwin Hui,Bang C. Huynh,Maxim V. Ivanov,Ádám Jász,Hyunjun Ji,Hanjie Jiang,Benjamin Kaduk,Sven Kähler,Kirill Khistyaev,Jae-Hoon Kim,Gergely Kis,Phil Klunzinger,Zsuzsanna Koczor-Benda,Joong Hoon Koh,Dimitri Kosenkov,Laura Koulias,Tim Kowalczyk,Tim Kowalczyk,Caroline M. Krauter,Karl Y Kue,Alexander A. Kunitsa,Thomas Kus,István Ladjánszki,Arie Landau,Keith V. Lawler,Daniel Lefrancois,Susi Lehtola,Susi Lehtola,Run R. Li,Yi-Pei Li,Jiashu Liang,Marcus Liebenthal,Hung Hsuan Lin,You Sheng Lin,Fenglai Liu,Kuan-Yu Liu,Matthias Loipersberger,Arne Luenser,Aaditya Manjanath,Prashant Uday Manohar,Erum Mansoor,Sam F. Manzer,Shan Ping Mao,Aleksandr V. Marenich,Thomas Markovich,Stephen E. Mason,Simon A. Maurer,Peter F. McLaughlin,Maximilian F. S. J. Menger,Jan-Michael Mewes,Stefanie A. Mewes,Pierpaolo Morgante,J. Wayne Mullinax,Katherine J. Oosterbaan,Katherine J. Oosterbaan,Garrette Paran,Garrette Paran,Alexander C. Paul,Suranjan K. Paul,Fabijan Pavošević,Zheng Pei,Stefan Prager,Emil Proynov,Ádám Rák,Eloy Ramos-Cordoba,Bhaskar Rana,Alan E. Rask,Adam Rettig,Ryan M. Richard,Fazle Rob,Elliot Rossomme,Tarek Scheele,Maximilian Scheurer,Matthias Schneider,Nickolai Sergueev,Shaama Mallikarjun Sharada,Wojciech Skomorowski,David W. Small,Christopher J. Stein,Yu-Chuan Su,Eric J. Sundstrom,Zhen Tao,Jonathan Thirman,Gábor János Tornai,Takashi Tsuchimochi,Norm M. Tubman,Srimukh Prasad Veccham,Oleg A. Vydrov,Jan Wenzel,Jon Witte,Atsushi Yamada,Kun Yao,Sina Yeganeh,Shane R. Yost,Alexander Zech,Igor Ying Zhang,Xing Zhang,Yu Zhang,Dmitry Zuev,Alán Aspuru-Guzik,Alexis T. Bell,Nicholas A. Besley,Ksenia B. Bravaya,Bernard R. Brooks,David Casanova,Jeng-Da Chai,Sonia Coriani,Christopher J. Cramer,György Cserey,A. Eugene DePrince,Robert A. DiStasio,Andreas Dreuw,Barry D. Dunietz,Thomas R. Furlani,William A. Goddard,Sharon Hammes-Schiffer,Teresa Head-Gordon,Warren J. Hehre,Chao-Ping Hsu,Chao-Ping Hsu,Thomas-C. Jagau,Thomas-C. Jagau,Yousung Jung,Andreas Klamt,Jing Kong,Daniel S. Lambrecht,WanZhen Liang,WanZhen Liang,Nicholas J. Mayhall,C. William McCurdy,Jeffrey B. Neaton,Christian Ochsenfeld,John Parkhill,Roberto Peverati,Vitaly A. Rassolov,Yihan Shao,Lyudmila V. Slipchenko,Tim Stauch,Tim Stauch,Ryan P. Steele,Joseph E. Subotnik,Alex J. W. Thom,Alexandre Tkatchenko,Donald G. Truhlar,Troy Van Voorhis,Tomasz Adam Wesolowski,K. Birgitta Whaley,H. Lee Woodcock,Paul M. Zimmerman,Shirin Faraji,Peter Gill,Peter Gill,Martin Head-Gordon,John M. Herbert,Anna I. Krylov +238 more
TL;DR: The Q-Chem quantum chemistry program package as discussed by the authors provides a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, and methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques.
References
More filters
Journal ArticleDOI
Molecular dynamics with electronic transitions
TL;DR: In this article, a method for carrying out molecular dynamics simulations of processes that involve electronic transitions is proposed, where the time dependent electronic Schrodinger equation is solved self-consistently with the classical mechanical equations of motion of the atoms.
Journal ArticleDOI
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao,Zhengting Gan,Evgeny Epifanovsky,Andrew T. B. Gilbert,Michael Wormit,Joerg Kussmann,Adrian W. Lange,Andrew Behn,Jia Deng,Xintian Feng,Debashree Ghosh,Matthew Goldey,Paul R. Horn,Leif D. Jacobson,Ilya Kaliman,Rustam Z. Khaliullin,Tomasz Kuś,Arie Landau,Jie Liu,Emil Proynov,Young Min Rhee,Ryan M. Richard,Mary A. Rohrdanz,Ryan P. Steele,Eric J. Sundstrom,H. Lee Woodcock,Paul M. Zimmerman,Dmitry Zuev,Ben Albrecht,Ethan Alguire,Brian J. Austin,Gregory J. O. Beran,Yves A. Bernard,Eric J. Berquist,Kai Brandhorst,Ksenia B. Bravaya,Shawn T. Brown,David Casanova,Chun-Min Chang,Yunqing Chen,Siu Hung Chien,Kristina D. Closser,Deborah L. Crittenden,Michael Diedenhofen,Robert A. DiStasio,Hainam Do,Anthony D. Dutoi,Richard G. Edgar,Shervin Fatehi,Laszlo Fusti-Molnar,An Ghysels,Anna Golubeva-Zadorozhnaya,Joseph Gomes,Magnus W. D. Hanson-Heine,Philipp H. P. Harbach,Andreas W. Hauser,Edward G. Hohenstein,Zachary C. Holden,Thomas-C. Jagau,Hyunjun Ji,Benjamin Kaduk,Kirill Khistyaev,Jae-Hoon Kim,Jihan Kim,Rollin A. King,Phil Klunzinger,Dmytro Kosenkov,Tim Kowalczyk,Caroline M. Krauter,Ka Un Lao,Adèle D. Laurent,Keith V. Lawler,Sergey V. Levchenko,Ching Yeh Lin,Fenglai Liu,Ester Livshits,Rohini C. Lochan,Arne Luenser,Prashant Uday Manohar,Samuel F. Manzer,Shan-Ping Mao,Narbe Mardirossian,Aleksandr V. Marenich,Simon A. Maurer,Nicholas J. Mayhall,Eric Neuscamman,C. Melania Oana,Roberto Olivares-Amaya,Darragh P. O’Neill,John Parkhill,Trilisa M. Perrine,Roberto Peverati,Alexander Prociuk,Dirk R. Rehn,Edina Rosta,Nicholas J. Russ,Shaama Mallikarjun Sharada,Sandeep Sharma,David W. Small,Alexander J. Sodt,Tamar Stein,David Stück,Yu-Chuan Su,Alex J. W. Thom,Takashi Tsuchimochi,Vitalii Vanovschi,Leslie Vogt,Oleg A. Vydrov,Tao Wang,Mark A. Watson,Jan Wenzel,Alec F. White,Christopher F. Williams,Jun Yang,Sina Yeganeh,Shane R. Yost,Zhi-Qiang You,Igor Ying Zhang,Xing Zhang,Yan Zhao,Bernard R. Brooks,Garnet Kin-Lic Chan,Daniel M. Chipman,Christopher J. Cramer,William A. Goddard,Mark S. Gordon,Warren J. Hehre,Andreas Klamt,Henry F. Schaefer,Michael W. Schmidt,C. David Sherrill,Donald G. Truhlar,Arieh Warshel,Xin Xu,Alán Aspuru-Guzik,Roi Baer,Alexis T. Bell,Nicholas A. Besley,Jeng-Da Chai,Andreas Dreuw,Barry D. Dunietz,Thomas R. Furlani,Steven R. Gwaltney,Chao-Ping Hsu,Yousung Jung,Jing Kong,Daniel S. Lambrecht,WanZhen Liang,Christian Ochsenfeld,Vitaly A. Rassolov,Lyudmila V. Slipchenko,Joseph E. Subotnik,Troy Van Voorhis,John M. Herbert,Anna I. Krylov,Peter Gill,Martin Head-Gordon +156 more
TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.
RESEARCH ARTICLE Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao,Zhengting Gan,Evgeny Epifanovsky,Michael Wormit,Joerg Kussmann,Adrian W. Lange,Andrew Behn,Jia Deng,Xintian Feng,Debashree Ghosh,Matthew Goldey,Paul R. Horn,L eif,J ie Liu,I. Proynov,Ryan M. Richard,Mary A. Rohrdanz,Ryan P. Steele,Eric J. Sundstrom,H. Lee Woodcock,Dmitry Zuev,Ben Albrecht,Ethan Alguire,Brian Austin,Gregory J. O. Beran,Yves A. Bernard,Eric Berquist,Kai Brandhorst,Ksenia B. Bravaya,Shawn T. Brown,David Casanova,Chun-Min Chang,Yunqing Chen,Siu Hung Chien,Kristina D. Closser,Deborah L. Crittenden,Hainam Do,Anthony D. Dutoi,Richard G. Edgar r,Laszlo Fusti-Molnar,Anna Golubeva-Zadorozhnaya,Joseph Gomes,Andreas W. Hauser,Edward G. Hohenstein,Zachary C. Holden +44 more
TL;DR: Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided.
Journal ArticleDOI
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2
John C. Tully,Richard K. Preston +1 more
TL;DR: In this article, an extension of the classical trajectory approach is proposed that may be useful in treating many types of nonadiabatic molecular collisions, where nuclei are assumed to move classically on a single potential energy surface until an avoided surface crossing or other region of large NDE coupling is reached.
Journal ArticleDOI
Proton transfer in solution: Molecular dynamics with quantum transitions
TL;DR: In this article, the authors apply the surface-hopping method to proton transfer in solution, where the quantum particle is an atom, using full classical mechanical molecular dynamics for the heavy atom degrees of freedom, including the solvent molecules.