Polish Quantum Chemistry from Kołos to Now

1st Edition, Volume 87 - June 5, 2023
Editors: Monika Musial, Ireneusz Grabowski
Language: English
Hardback ISBN:
9 7 8 - 0 - 4 4 3 - 1 8 5 9 4 - 6
eBook ISBN:
9 7 8 - 0 - 4 4 3 - 1 8 5 9 5 - 3

Polish Quantum Chemistry from Kołos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universit… Read more

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Polish Quantum Chemistry from Kołos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more.

Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more.

Cover image
Title page
Table of Contents
Series Page
Copyright
Contributors
Preface
Review: From the Kołos–Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: Competition between theory and experiment
Abstract
1: Introduction
2: The nonrelativistic energy
3: Relativistic corrections
4: Quantum electrodynamic corrections
5: Theory vs experiment
6: Summary
Acknowledgments
References
Review: How to make symmetry-adapted perturbation theory more accurate?
Abstract
1: Introduction
2: Theoretical foundations of SAPT
3: Making SAPT more accurate for typical systems
4: Enabling accurate SAPT data for new systems
5: Summary
Acknowledgments
References
Review: Advanced models of coupled-cluster theory for the ground, excited, and ionized states
Abstract
1: Introduction
2: Elementary definitions
3: Single reference coupled-cluster (SRCC) approach
4: Equation-of-motion coupled-cluster (EOM-CC) approach
5: Multireference coupled-cluster (MRCC) approach
6: Nonstandard realizations of the coupled-cluster theory
7: Final remarks
Acknowledgments
References
Chapter One: Electronic convection in resultant information-theoretic description of molecular states and communications
Abstract
1: Introduction
2: Continuities of wavefunction components
3: Phase supplements of classical entropic descriptors
4: Probability and current networks
5: Internal ensembles of charge-transfer states
6: Continuity of chemical potential descriptors
7: Conclusion
References
Chapter Two: Coupled-cluster downfolding techniques: A review of existing applications in classical and quantum computing for chemical systems
Abstract
1: Introduction
2: Theory
3: Quantum flows
4: Time-dependent CC extensions
5: Green's function applications
6: Review of applications
7: Conclusions
Acknowledgments
References
Chapter Three: Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches
Abstract
1: Introduction
2: Theoretical methods
3: Results and discussion
4: Conclusion
Acknowledgments
References
Chapter Four: Generalized exciton with a noninteger particle and hole charge as an excitation order
Abstract
1: Introduction
2: The GE concept and the EO descriptor
3: EO descriptors and spatial GE distributions for the lowest excitations of the prototype molecules
4: Discussion and conclusions
Acknowledgments
References
Chapter Five: Potential energy surface of Li–O2 system for cold collisions
Abstract
1: Introduction
2: The ground state of Li–O2 interaction potential: Lithium superoxide
3: Methods
4: Results of ab initio calculations
5: Ultracold collision calculations: Sensitivity of the scattering length on details of the potential
6: Summary and conclusions
Data availability
Acknowledgments
References
Chapter Six: How competitive are expansions in orbital products with explicitly correlated expansions for helium dimer?
Abstract
1: Introduction
2: ECG wave functions
3: ECG calculations and extrapolations
4: Calculations in orbital bases
5: Comparison of ECG and orbital calculations
6: Comparison of the ECG potential with BO potentials from literature
7: Conclusions
Acknowledgments
References
Chapter Seven: Nonrelativistic non-Born–Oppenheimer approach for calculating atomic and molecular spectra using all-particle explicitly correlated Gaussian functions
Abstract
1: Introduction
2: Separation of the center-of-mass motion from the total nonrelativistic Hamiltonian of the system
3: Generation of the Basis set in a non-BO calculation
4: Examples of non-BO atomic and molecular calculations
5: Challenges of non-BO calculations
6: Summary and future directions
Acknowledgments
References
Chapter Eight: Relativistic perturbative and infinite-order two-component methods for heavy elements: Radium atom
Abstract
1: Introduction
2: The two-component methodology
3: Computational details
4: Results and discussion
References
Chapter Nine: Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework
Abstract
1: Introduction
2: Theory
3: Computational details
4: Results
5: Conclusions
Acknowledgments
Author contributions
Data availability
References
Chapter Ten: Methane activation and transformation to ethylene on Mo-(oxy)carbide as a key step of CH4 to aromatics
Abstract
1: Introduction
2: Computational methods
3: Results and discussion
4: Conclusions
Acknowledgments
References
Chapter Eleven: Molecular systems in spatial confinement: Variation of linear and nonlinear electrical response of molecules in the bond dissociation processes
Abstract
1: Introduction
2: The spatial confinement models and methodology of quantum chemical calculations
3: Results and discussion
4: Concluding remarks
Acknowledgment
References
Chapter Twelve: Interparticle correlations and chemical bonding from physical side: Covalency vs atomicity and ionicity
Abstract
1: Motivation
2: Method: First and second quantization combined
3: True covalency, ionicity, atomicity: H2 molecule
4: Many-body covalency in related systems
5: Outlook
Acknowledgments
References
Further reading
Chapter Thirteen: ETS-NOCV and molecular electrostatic potential-based picture of chemical bonding
Abstract
1: Introduction
2: Theory
3: Computational details and models
4: Results and discussion
5: Concluding remarks
Acknowledgments
References
Chapter Fourteen: From bulk to surface—Transferability of water atomic charges
Abstract
1: Introduction
2: Computational details
3: Results and discussion
4: Summary
Acknowledgments
References
Index

Monika Musial

Monika Musial graduated from the University of Silesia in Katowice (MSc in theoretical chemistry) in 1996. She received her Ph.D degree in 2002 (University of Silesia in Katowice) for the work on the development of new coupled cluster models including high-rank cluster operators. In the following years she spent some time in Quantum Theory Project (University of Florida, Gainesville) working as a postdoctoral associate in the research group of Professor Rodney J. Bartlett. In 2010 she made her habilitation (with distinction, Faculty of Chemistry, University of Warsaw) and later in 2014 she received a full professor position. In the following years she continued collaboration with prof. Bartlett as a visiting researcher/professor in Quantum Theory Project. She also made short term visits to the Institute for Nuclear Theory, University of Washington, Seattle, USA and Laboratoire de Chimie Quantique Universite Louis Pasteur, Strasbourg, France. Currently, she is a Professor of Chemistry in the Institute of Chemistry of the University of Silesia in Katowice. Her research interests are focused on the development of new computational methods within the framework of the coupled cluster theory. The new approaches are aimed at the accurate determination of energies and properties of ground and excited states. These tools are particularly useful in studies of potential energy curves and owing to that they can be used in the accurate description of a dissociation process. Such highly accurate methods are necessary in the studies of molecules in ultralow temperatures where the precise knowledge of interatomic interactions in the whole range of the distance between engaged atoms is required. She supervised several research projects focused on the development of new methods devoted to the theory of electron correlation (e.g., from National Science Centre in Poland). She organized international conferences: 15th Central European Symposium on Theoretical Chemistry held in Poland in September 2017; co-chaired (with Prof. Krzysztof Pachucki from University of Warsaw) Warsaw Molecular Electronic Structure Virtual Conference (September 2020). She is a member of Scientific Committee organizing Molecular Electronic Structure conferences. She was a supervisor for a number of Ph.D. thesis at the University of Silesia and she was a member/reviewer in several research funding committees.

Affiliations and expertise

University of Silesia in Katowice, Poland

Ireneusz Grabowski

Ireneusz Grabowski is a professor of physical sciences, specializes in theoretical physics and quantum chemistry. Full professor (since 2015) and director of the Institute of Physics of the Faculty of Physics, Astronomy Informatics at the Nicolaus Copernicus University (NCU) in Toruń, Poland. He graduated from NCU (MSc in computer physics). In 1999 he received a Ph.D. degree in theoretical physics for the work “Almost-linear coupled cluster method for open-shell states,” and in 2009, he obtained a habilitation “New Orbital-dependent Exchange-correlation Functionals and Potentials in Density Functional Theory.” His research interests include describing the electron correlation effects in many-electron systems, many-body perturbation theory, coupled cluster method, density functional theory (DFT), orbital-dependent exchange-correlation functionals and OEP methods in DFT, non-covalent interactions, and numerical methods in quantum chemistry and physics. His work focuses on developing new computational methods for correctly and effectively describing the electron correlation in the electronic structure of atoms, molecules, and solids. Since 1992 he has worked at the NCU in Toruń. In the meantime, he was also working as a postdoc and visiting professor in Quantum Theory Project, the University of Florida, Gainesville, FL, USA, Laboratoire de Physique Quantique, Universit’e Paul Sabatier, Toulouse, France, Istituto Nanoscienze-CNR, NNL-Lecce & Center for Biomolecular Nanotechnologies @UNILE, Italian Institute of Technology, Lecce, Italy, UPMC Sorbonne Universités, Paris, and Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Erlangen, Germany. During his academic career, he managed more than 20 research projects from National Science Centre, State Committee for Scientific Research, and Polish National Agency for Academic Exchange. He also organized several international conferences, e.g., Symposium on Advanced Methods on Quantum Chemistry and Physics – SAMQCP 2007, 10-th Central European Symposium on Theoretical Chemistry 2011, and recently in 2022 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP).

Affiliations and expertise

Professor at Nicolaus Copernicus University in Toruń, Poland

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Polish Quantum Chemistry from Kołos to Now

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Monika Musial

Ireneusz Grabowski