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Exact Treatment of Finite Rank Modifications of Finite-Dimensional and Infinite-Dimensional Quantum Systems

Tomislav P. Živković

Published Jan 1, 2011• 0 citations
OpenAlex

Abstract

Mathematical Chemistry // Editors: W. I. Hong // Book description: Mathematical chemistry is the area of research engaged in the novel applications of mathematics to chemistry ; it concerns itself principally with the mathematical modeling of chemical phenomena. Mathematical chemistry has also sometimes been called computer chemistry, but should not be confused with computational chemistry. // Major areas of research in mathematical chemistry include chemical graph theory, which deals with topics such as the mathematical study of isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships ; chemical aspects of group theory, which finds applications in stereochemistry and quantum chemistry ; and topological aspects of chemistry. // Table of Contents: // Preface // Exact Treatment of Finite Rank Modifications of Finite-Dimensional and Infinite-Dimensional Quantum Systems // (Tomislav P. Živkovic, Ruđer Boskovic Institute, Zagreb, Croatia) // Molecular Symmetry and Fuzzy Symmetry // (Xuezhuang Zhao, Department of Chemistry, Nankai University, Tianjin, P.R.China) // Information Perspective on Molecular Electronic Structure // (Roman F. Nalewajski, Faculty of Chemistry, Jagiellonian University, Cracow, Poland) // The Chemistry and Mathematics of DNA Polyhedra // (Wen-Yuan Qiu, Ze Wang, Guang Hu, State Key Laboratory of Applied Organic Chemistry, Department of Chemistry, Lanzhou University, Lanzhou, People’s Republic of China) // High-Gain Observers for Estimation of Kinetics in Batch and Continuous Bioreactors // (Dan Seli^(o)teanu, Emil Petre, Dorin ^(a)endrescu, Monica Roman, Department of Automatic Control, University of Craiova, Craiova, Romania) // Remarks on Novel Exact Solution Methodologies in Wavefunction Analysis // (Valentino A. Simpao, Mathematical Consultant Services, Greenville, Kentucky, USA) // On The Enumeration of Various Networks // (Michael J. Bucknum, Eduardo A. Castro, Consejo de Investigaciones Cientificas y Tecnicas (CONICET), Buenos Aires, Argentina, and others) // Chemical Physics of Phonons and Superconductivity: A Heuristic Approach // (Michael J. Bucknum, Eduardo A. Castro, INIFTA, Division Quimica Teorica Universidad Nacional de La Plata, La Plata, Buenos Aires, Argentina) // An Intensity-Enhanced 2D Graphical Representation of DNA and RNA Sequence // (Teik-Cheng Lim, School of Science and Technology, SIM University (UniSIM), Republic of Singapore) // Laguerre Functions with Applications from Mathematical Chemistry // (Damian Trif, Department of Applied Mathematics, Babes-Bolyai University of Cluj-Napoca, Romania) // Stability of Chemical and Phase Equilibrium: Alternative Forms of Equations for Themodynamic Analysis // (A.M. Toikka, Saint-Petersburg State University, Department of Chemical Thermodynamics & Kinetics, Saint-Petersburg, Russia) // Limitations in Using the Sanderson's Principle to Estimate Global Reactivity // (Jorge Martinez, Sociedad de Innovacion Cientifica--Tecnologica InnovaSciTech Ltda., Santiago, Chile) // A General Method for Central Potentials in Quantum Mechanics // (Amlan K. Roy, Division of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Kolkata, India) // A Review of Reduction Methods for Multiple Time Scale Stochastic Reaction Networks // (Chang Hyeong Lee, Roger Liu, School of Mechanical and Advanced Materials Engineering, Ulsan Nacional Institute of Science and Technology (UNIST), South Korea) // Index

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The field of quantum chemistry is concerned with the modelling and simulation of the behaviour of molecular systems on the basis of the fundamental equations of quantum mechanics. Since these equations exhibit an extreme case of the curse of dimensionality (the Schrödinger equation for N electrons being a partial differential equation on \mathbb R^{3N} ), the quantum-chemical simulation of even moderate-size molecules already requires highly sophisticated model-reduction, approximation, and simulation techniques. The workshop brought together selected quantum chemists and physicists, and the growing community of mathematicians working in the area, to report and discuss recent advances on topics such as coupled-cluster theory, direct approximation schemes in full configuration-interaction (FCI) theory, interacting Green’s functions, foundations and computational aspects of density-functional theory (DFT), low-rank tensor methods, quantum chemistry in the presence of a strong magnetic field, and multiscale coupling of quantum simulations.
The rapid development of the chemical industry and science and new challenges in the field of health care put forward increased demands for the development of the theory of organic and inorganic chemistry, biochemistry and biophysics, the search and implementation of new modelling and analysis methods, and the improvement of technological processes. One of the safe and fast methods of researching the properties and behavior of new materials and tools is the modelling of relevant experiments, in particular, computer molecular modelling based on mathematical models. Modelling the interactions between micro and macromolecules at the quantum level allows us to manipulate the substances’ electronic, magnetic, optical and other characteristics and consider the possibilities of creating new chemical bonds, molecular structures, phase transitions, quantum states, and so on. Accordingly, the main idea of our research is to apply the technology of algebraic modelling and quantum-chemical apparatus for the simulation and verification of experiments in physics, chemistry, and biology areas. The use of formal algebraic methods allows proving properties and finding relevant scenarios for the effective analysis of the behavior of various objects in real-time, considering not individual scenarios but sets of possible behaviors. At this research stage, we have developed a methodology for formalization complex organic and inorganic substances, chemical processes and reactions based on the formalization of the interaction of atoms and molecules at the level of quantum interactions.
Examines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics. This volume of the series explores the latest research findings, applications, and new research paths from the quantum information science community. It examines topics in quantum computation and quantum information that are related to or intersect with key topics in chemical physics. The reviews address both what chemistry can contribute to quantum information and what quantum information can contribute to the study of chemical systems, surveying both theoretical and experimental quantum information research within the field of chemical physics. With contributions from an international team of leading experts, Volume 154 offers seventeen detailed reviews, including: Introduction to quantum information and computation for chemistry Quantum computing approach to non-relativistic and relativistic molecular energy calculations Quantum algorithms for continuous problems and their applications Photonic toolbox for quantum simulation Vibrational energy and information transfer through molecular chains Tensor networks for entanglement evolution Reviews published in Advances in Chemical Physics are typically longer than those published in journals, providing the space needed for readers to fully grasp the topic: the fundamentals as well as the latest discoveries, applications, and emerging avenues of research. Extensive cross-referencing enables readers to explore the primary research studies underlying each topic.
Abstract Quantum mechanical and classical aspects are of equal importance in chemistry, and theoretical chemistry must be able to deal with this situation. Classical quantities with which a chemist has to deal include, for example, the temperature and the chemical potential of a substance, and chirality, knot‐type and tertiary structures of molecules. Classical concepts of this type are no more consequences of traditional quantum chemistry than is the theory of complex chemical processes (for example adsorption, heterogeneous catalysis) and macroscopic systems. Algebraic quantum mechanics affords a general framework for the discussion of classical quantities and large systems. There are other independent approaches for the theoretical treatment of chemical problems; these can be summarized by using the keywords “fractals”, “chaotic motion”, “quasicrystals” and “knot theory”. The relationships between these four research topics and their connection with algebraic quantum mechanics, as well as their importance for theoretical chemistry, were discussed at a NATO Workshop in 1987 (see Ref. [1]). In an extended theoretical chemistry, the notion of “molecules” will not play a role as central as it does in quantum chemistry. In the theory of large systems in particular, the introduction of complementary approaches appears to be appropriate; the term “molecule” as used by the chemist does not appear either in the description of disordered systems by means of fractals or in the thermodynamic limit of algebraic statistical mechanics.
I n this Physical Chemistry of Quantum Information Science (QIS) Virtual Special Issue, we delve into the research areas that have attracted significant attention and promise to reshape the landscape of quantum information science with a focus on molecular and materials systems.The topics explored here encompass theoretical and computational pursuits as well as cutting-edge experiments.The issue was inspired by recent innovations and discoveries in this active research field.Control of molecular quantum states has improved dramatically thanks to advances in producing cold molecular beams and trapped gas samples. 1 Manipulation of individual molecules in optical tweezers and of many-body interactions in various optical lattice configurations has opened exciting possibilities. 2 Likewise, control of quantum states has been achieved or proposed in a variety of materials, from defects in bulk materials to thin films and quantum dots and even large molecules such as dyes and fullerenes.The breadth of quantum technologies to which these molecular and materials platforms have the potential to cater is vast, including areas of sensing, computing, quantum optics, and beyond.Specifically, quantum computing may be poised to augment classical computations and offer solutions for challenging chemical problems, while quantum sensors can exhibit unprecedented sensitivity.These possibilities go beyond what is attainable with today's limited number of materials platforms, illustrating the central role of chemistry in the field of QIS.In this Virtual Special Issue, we explore quantum information science where molecular systems take center stage.We investigate the topic of quantum algorithms tailored for quantum chemistry, molecular dynamics, and statistical mechanics.This includes a quest to enhance the accuracy of classical computations for difficult chemistry problems involving strongly correlated systems in the works by A.
Abstract Of quantum physics, quantum chemistry, and quantum mechanics, the latter is least directly useful for both chemical education and the practice of chemistry as a science concerned with the reactions and properties of chemical substances. We show that quantum mechanics must be viewed as a collection of methods, numbering at least 13, that one might apply to make calculations on a system of an atomic scale. Instead of quantum mechanics, we advocate the quantum laws or laws of discreteness, which have simple roots in laws of conservation and which have practical applications in various areas of observations of chemical phenomena. We conclude that quantum mechanics is largely irrelevant for the general practice of chemistry.