Advances in Quantum Chemistry. vol 81 : Chemical Physics and Quantum Chemistry

• This volume collects 11 selected papers from the scientific contributions presented at the 10th Congress of the International Society for Theoretical Chemical Physics (ISTCP-X), organized by a team led by Professor Kenneth Ruud at the University of Tromsø—The Arctic University of Norway, from July 11 to 17, 2019. The ISTCP-X Congress in Tromsø followed the format established at the nine previous meetings:ISTCP-I: Professor Ramon Carbo-Dorca, Girona (Spain), June 28–July 3, 1993ISTCP-II: Professor Sean P. McGlynn, New Orleans (LA, USA), April 9–13, 1996ISTCP-III: Professor Miguel Castro, Mexico City (DF, Mexico), November 8–13, 1999ISTCP-IV: Professor Jean Maruani, Marly-le-Roi (Paris, France), July 9–16, 2002ISTCP-V: Professor Peter Politzer, New Orleans (LA, USA), July 20–26, 2005ISTCP-VI: Professor Yan Alexander Wang, Vancouver (BC, Canada), July 19–24, 2008ISTCP-VII: Professor Hiromi Nakai, Waseda (Tokyo, Japan), September 2–8, 2011ISTCP-VIII: Professor Péter Surján, Eötvös (Budapest, Hungary), August 25–31, 2013ISTCP-IX: Professor Mark Hoffmann, Grand Forks (ND, USA), July 17–22, 2016For the 10th congress of the ISTCP, there were 543 participants from all around the world. The program consisted of 200 lectures and almost 280 poster presentations, allowing the participants to get a broad view of the most recent advances in almost all subject matters in the field of theoretical chemical physics. With the city of Tromsø being located north of the Arctic Circle, the sun never set during the entire conference, creating a unique and stimulating atmosphere for scientific discussions.The International Society for Theoretical Chemical Physics (ISTCP) was founded in 1990 by Professor János Ladik at the University of Erlangen, Germany. ISTCP has the objectives to promote theoretical developments at the frontier between physics and chemistry. Additionally the goal is to allow younger researchers to interact with leading contributors in the field at regularly organized International Congresses. The Society involves an Honorary Board, a Board of Directors gathering altogether about 60 scientists (including five Nobel Laureates and two Wolf Prize laureates) in the fields of Theoretical Chemistry and Physics, and a Board of National Representatives covering about 35 countries/regions. The current President, since July 2000, is Professor Erkki J. Brändas, from Uppsala University, Sweden.ISTCP congress proceedings have been published regularly in the special issues of the International Journal of Quantum Chemistry (IJQC) and partly (2002, 2008) copublished in special volumes of Progress in Theoretical Chemistry and Physics (PTCP). For the 10th congress, we are very happy to be able to collect a small sample of the science presented at the ISTCP-X as a collection in Advances in Quantum Chemistry. These articles were solicited from researchers in several forefront fields represented at ISTCP-X.The articles cover topics from very accurate calculations using multireference perturbation theories and high-accuracy studies going beyond the Born-Oppenheimer approximation, through the study of interaction of light with molecules and materials—from very short attosecond processes to photophysical processes in chemical and biological systems—to the nature of excited states in anionic systems and the temperature dependence of the mobility of rubrene. Parity violation, fundamental symmetries, and tunneling effects are also covered and the power of machine learning in quantum chemistry is addressed in other chapters. Finally, Maximillian Seel provides some reminiscences of the founder of the ISTCP, Prof. Janos Ladik, who sadly passed away on March 17, 2018.ISTCP-X was organized into 13 thematic symposia, plus a special symposium honoring the late founder of the ISTCP, Prof. Janos Ladik, organized into a set of plenary and keynote lectures as well as parallel sessions covering contributions from the thematic symposia. The very compact conference venue made conversation across disciplines and thematic symposia easy to organize. The coorganizers of each of the symposia had significant freedom in inviting leading scientists in their areas, with attention paid to overall geographical, career stage, and gender balance. It is the careful thought and hard work of the Symposium Organizers that contributed to the success of the congress. The Symposia and their Organizers were:1.From picoseconds to attoseconds: nuclear and electron dynamics (David Clary, Leticia Gonzalez, Fernando Martin)2.Aspects of heavy-element chemistry (Pekka Pyykkö, Trond Saue)3.Emergent electronic structure methods (Stefan Goedecker, Gustavo Scuseria)4.Multiscale modeling including focused models (Benedetta Mennucci, Lyudmila Slipchenko)5.Large-scale electronic structure models of materials (Thomas Heine, Hiromi Nakai)6.Ultracold chemical physics (Jeremy M. Hutson, Bogumil Jeziorski)7.Molecular properties and interactions (Antonio Rizzo, Krzysztof Szalewicz)8.Computational spectroscopy: From X-rays to microwaves (Attila Csaszar, Hans Ågren)9.90 years of r12: Hylleraas symposium (Wim Klopper, Ed Valeev)10.Machine-learning and data-driven approaches in chemical physics (Alán Aspuru-Guzik, Pavlo Dral)11.Computational biophysics (Fernanda Duarte, Ursula Röthlisberger)12.Path-integral methods (David E. Manolopoulos, Gregory Voth)13.Physical organic chemistry and catalysis (Odile Eisenstein, Vidar R. Jensen)14.Janos Ladik memorial symposium (Erkki Brändas, Kenneth Ruud)In addition to symposia, there were 12 plenary and keynote talks for which all participants were gathered.1.Sharon Hammes-Schiffer, Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects2.Trygve Helgaker, Egil Hylleraas—A Pioneer of Computational Quantum Mechanics3.Peter Schwerdtfeger, The Year of the Periodic Table—Going Superheavy4.Sylvio Canuto, Environment Contribution to Molecular Spectroscopy, Reactivity and Photochemistry5.Peter Gill, Q-MP2-OS: A New Approach to Correlation Using Quadrature6.Peter Saalfrank, Molecules Driven by Light: Electron and Nuclear Dynamics7.Thomas F. Miller, Classical and Machine-Learning Methods for Quantum Simulation8.Irene Burghardt, High-Dimensional Quantum Dynamics of Functional Organic Polymer Materials: Coherence, Confinement, and Disorder9.Giulia Galli, Simulating Energy Conversion Processes From First Principles10.Zhigang Shuai, Density Matrix Renormalization Group: Time-Dependent Formalism, Light-Emitting, Carrier Transport, and Singlet Fission11.Monica Olvera de la Cruz, Properties of Molecular Electrolytes12.Kersti Hermansson, OH, Seriously, … Molecules + Materials = Difficult!We are grateful to all organizers for their exceptional work. We are indebted to our excellent scientific organizing committee that guided us in producing a well-balanced, global perspective on cutting-edge chemical physics: Aurora Clark, David Clary, Hazel Cox, Peter Gill, Leticia Gonzalez, Kersti Hermansson, Bogumil Jeziorski, Anna Krylov, Shuhua Li, Hiromi Nakai, Oleg Prezhdo, and Thereza Soares, and the local organizing committee: Maarten Beerepoot, Bjørn-Olav Bransdal, Stig Eide, Luca Frediani, Bin Gao, Stephanie Hansen, Kathrin Hopmann, and Michal Repisky. Many thanks also to Karen Dundas for designing the logo of the congress. We are also grateful to all session chairs, speakers, poster presenters, as well as all student volunteers, contributing significantly to the great success of the meeting. For more details regarding the congress we refer to the web site of the congress, http://istcp-2019.org/.The ISTCP-X congress took place at the Clarion Hotel The Edge in downtown Tromsø, located less than 5 km away from the local airport. The compact city center made it easy for participants to engage in discussions in restaurants and cafes, and gave a sense of a workshop with time and space for scientific discussions despite the large number of conference participants. The beautiful surroundings of the city and the never-ending days was exploited by many of the participants, who used the late evenings or early mornings to explore the surroundings through bicycle or hiking trips.We are pleased to express our sincere thanks to our sponsors. We would here in particular like to thank the Research Council of Norway and the University of Tromsø—The Arctic University of Norway for very generous financial support, and the staff at Clarion Hotel The Edge for making sure all practical aspects of the conference went smoothly. We are also grateful to ACS Omega, Journal of Chemical Theory and Computation, The Journal of Physical Chemistry, The Journal of Physical Chemistry Letters, PCCP, International Journal of Quantum Chemistry, Journal of Computational Chemistry, and Elsevier through Advances in Quantum Chemistry for providing poster awards for young researchers. The poster prize winners were selected by the members of the scientific committee, and we are grateful to our sponsors for allowing us to honor many young scientists for their excellent poster contributions at the conference.The guest editors of this special volume, finally, want to thank the authors, who accepted our invitation to contribute to these proceedings, and in so doing provide a perspective of some cutting-edge areas of study in chemical physics. The Xth congress of ISTCP included both these areas and many more. We hope that all researchers with a great interest in theory and methods related to fundamental scientific problems and future progress in our field will appreciate this volume.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

theoretical chemical physics

theoretical biology

attochemistry

chiral and achiral molecules

non-Born-Oppenheimer quantum chemistry

machine learning

Quantum Chemistry

Kvantkemi

Chemistry with Specialisation in Theoretical Chemistry

Kemi med inriktning mot teoretisk kemi

Publikations- och innehållstyp

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