J
Joseph E. Subotnik
Researcher at University of Pennsylvania
Publications - 181
Citations - 11496
Joseph E. Subotnik is an academic researcher from University of Pennsylvania. The author has contributed to research in topics: Surface hopping & Diabatic. The author has an hindex of 39, co-authored 156 publications receiving 9425 citations. Previous affiliations of Joseph E. Subotnik include Northwestern University & SLAC National Accelerator Laboratory.
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Journal ArticleDOI
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao,Laszlo Fusti Molnar,Yousung Jung,Jörg Kussmann,Christian Ochsenfeld,Shawn T. Brown,Andrew T. B. Gilbert,Lyudmila V. Slipchenko,Sergey V. Levchenko,Darragh P. O’Neill,Robert A. DiStasio,Rohini C. Lochan,Tao Wang,Gregory J. O. Beran,Nicholas A. Besley,John M. Herbert,Ching Yeh Lin,Troy Van Voorhis,Siu Hung Chien,Alexander J. Sodt,Ryan P. Steele,Vitaly A. Rassolov,Paul E. Maslen,Prakashan P. Korambath,Ross D. Adamson,Brian Austin,Jon Baker,Edward F. C. Byrd,Holger Dachsel,Robert J. Doerksen,Andreas Dreuw,Barry D. Dunietz,Anthony D. Dutoi,Thomas R. Furlani,Steven R. Gwaltney,Andreas Heyden,So Hirata,Chao-Ping Hsu,Gary S. Kedziora,Rustam Z. Khalliulin,Phil Klunzinger,Aaron M. Lee,Michael S. Lee,WanZhen Liang,Itay Lotan,Nikhil Nair,Baron Peters,Emil Proynov,Piotr A. Pieniazek,Young Min Rhee,Jim Ritchie,Edina Rosta,C. David Sherrill,Andrew C. Simmonett,Joseph E. Subotnik,H. Lee Woodcock,Weimin Zhang,Alexis T. Bell,Arup K. Chakraborty,Daniel M. Chipman,Frerich J. Keil,Arieh Warshel,Warren J. Hehre,Henry F. Schaefer,Jing Kong,Anna I. Krylov,Peter Gill,Martin Head-Gordon,Martin Head-Gordon +68 more
TL;DR: Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.
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.
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.
Journal ArticleDOI
Understanding the Surface Hopping View of Electronic Transitions and Decoherence.
TL;DR: 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.
Journal ArticleDOI
A new approach to decoherence and momentum rescaling in the surface hopping algorithm.
Joseph E. Subotnik,Neil Shenvi +1 more
TL;DR: This paper proposes an inexpensive correction to standard FSSH dynamics wherein it explicitly model the decoherence of nuclear wave packets on distinct electronic surfaces to provide a new and natural approach for rescuing nuclear momenta after a surface hop.