Chemical Physics and Quantum Chemistry

1st Edition, Volume 81 - September 18, 2020
Imprint: Academic Press
Editors: Erkki J. Brändas, Kenneth Ruud
Language: English
Hardback ISBN:
9 7 8 - 0 - 1 2 - 8 1 9 7 5 7 - 8
eBook ISBN:
9 7 8 - 0 - 1 2 - 8 1 9 7 5 8 - 5

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas… Read more

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Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes.

Cover image
Title page
Table of Contents
Copyright
Contributors
Preface
Chapter One: The tragicomedy of modern theoretical biology
Abstract
1 Introduction
2 Explanation and new concepts
3 Living system, living state
4 Modes of explanations
5 Different approaches of explanation
Acknowledgments
Chapter Two: Molecular attochemistry: Correlated electron dynamics driven by light
Abstract
1 Prologue
2 Introduction
3 Electron dynamics in molecules: From wavepackets to HHG
4 Time-dependent configuration interaction (TD-CI) and multiconfigurational time-dependent Hartree-Fock (MCTDHF)
5 Extending TD-CI: Random molecular orientations, laser pulse control, ionization losses, and dissipation
6 Electronic wavepackets
7 High harmonic generation
8 Conclusions and outlook
Chapter Three: Fundamental and approximate symmetries, parity violation and tunneling in chiral and achiral molecules
Abstract
1 Introduction
2 Basic concepts of symmetry breakings, approximate constants of the motion and a survey of time scales for molecular processes
3 Time dependence of exotic superpositions and the molecular quantum chameleon
4 The experimental approach toward parity violation in chiral molecules
5 Concluding remarks on theory, experiment, and future possibilities
Chapter Four: On the development and implementation of multi-CPU parallel versions of accurate, general purpose, methods of multireference perturbation theories
Abstract
1 Introduction
2 Theory
3 Macroconfigurations
4 Parallelization scheme
5 Computation details and numerical results
6 Conclusions
Acknowledgments
Chapter Five: Treating the motion of nuclei and electrons in atomic and molecular quantum mechanical calculations on an equal footing: Non-Born–Oppenheimer quantum chemistry
Abstract
1 Introduction
2 Separating out the center-of-mass motion
3 Basis functions used in atomic and molecular, ground and excited states non-BO calculations
4 Numerical example
5 Perspectives
Chapter Six: The bound state stability of the hydride ion in Hartree-Fock theory
Abstract
1 Introduction
2 Many-body theory
3 Hartree–Fock theory
4 Discussion
5 Conclusion
Chapter Seven: Theoretical study of bisphenol A photolysis
Abstract
1 Introduction
2 Decomposition of bisphenol A
3 Theory and calculation
4 Discussion and results. Photolysis of an isolated bisphenol A molecule
5 Conclusions
Acknowledgments
Chapter Eight: The anisotropy and temperature dependence in the mobility of rubrene
Abstract
1 Introduction
2 Theory
3 Results
4 Discussion
5 Conclusion
Chapter Nine: Competing excited-state deactivation processes in bacteriophytochromes
Abstract
1 Introduction
2 Protein model and QM/MM scheme
3 Performance of the QM/MM scheme
4 Photoisomerization reactions
5 ESPT reactions
6 Summary and outlook
Acknowledgments
Chapter Ten: The influence of monovalent and divalent metal cations on the stability of the DNA-protein interaction in the nucleosome core particle
Abstract
1 Introduction
2 Computational details
3 Results and discussion
4 Conclusions
Acknowledgments
Chapter Eleven: Quantum chemistry assisted by machine learning
Abstract
1 Introduction
2 Kernel ridge regression
3 Model selection and evaluation
4 Interpolation and extrapolation
5 Improving the accuracy of quantum chemical methods with machine learning
6 Machine-learned potential energy surfaces
7 Sampling
8 Nonadiabatic excited-state dynamics assisted by machine learning
9 Summary
Index

Erkki J. Brändas

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.

Affiliations and expertise

Department of Quantum Chemistry, Angstrom Laboratory, Uppsala University, Uppsala, Sweden

Kenneth Ruud

Kenneth Ruud is a professor of theoretical chemistry at UiT The Arctic University of Norway (Norway). He received his Ph.D. degree from the University of Oslo in 1998 (supervisor Trygve Helgaker) and spent 2 years as a postdoctoral fellow in San Diego with Peter Taylor before moving to Tromsø in 2001. His main research interests are development of new ab initio methods for the study of molecular properties and light-matter interactions for both relativistic and non-relativistic quantum-chemical methods. Additional interests include solvent effects (continuum and QM/MM methods) and the effects of molecular vibrations on molecular properties. He is an author of several quantum chemistry program: Dalton, Dirac, ReSpect, and OpenRSP.

Affiliations and expertise

UiT The Arctic University of Norway, Norway

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