Chemistry

Quantum Theory
Density, Condensation, and Bonding

Mihai V. Putz, PhD

Quantum Theory

Available now.
Pub Date: July 2012.
Hardback Price: $159.95 US
Hard ISBN: 9781926895147
Pages: 272pp
Binding Type: hardbound


Reviews
“This book addresses the need of refreshing the quantum theory by merging the fermionic and bosonic features of matter; the fruitful field of chemical bond offers such perspective, and it is originally addressed by the author in this monograph. It is a concise, competent, and simulative text, certainly an asset for any advanced student or researcher in quantum physical chemistry.”
–Prof. dr. Vasile Chiş, Faculty of Physics, Babeş-Bolyai University, Romania

“Informative and rigorous, this treatise on modern quantum theory will be highly appreciated by advanced-level students and professional researchers as well. Quantum theories face since their beginning the challenge of explaining the nature of the chemical bond and the structure and the properties of the matter. Prof. Mihai Putz brings the reader right into the middle of the ab-initio arena by presenting in detail the Density Functional Theory (DFT), the best available tool we have so far to understand electronic bonding and reactivity of N-electrons systems. The link to Bose–Einstein condensates represents a crucial passage of this recommendable book that finally introduces the bondon, the original particle corresponding to the chemical bond (field). In the year of Higg’s particle consecration, Prof. Putz’s new bosons promise a substantial increase of our knowledge of the chemical bond.”

--Dr. Ottorino Ori, Actinium Chemical Research, Rome, Italy

This new book, Quantum Theory: Density, Condensation, and Bonding, presents in a unitary manner the main actual theories of matter, mainly the density function theory (DFT) for fermions, the Bose-Einstein condensation (BEC) for bosons, and chemical bonding as a special realization of the first two so-called mixed fermionic-bosonic states. The book covers the modern and ultimately developed quantum theories involving the key concepts of density, condensation, and bonding. The book compiles, for the first time, the density functional theory with Bose-Einstein condensation and chemical bonding theories in a fresh and novel perspective.

The book introduces students in modern theories of matter structure and explains to researchers and academics the nature of chemical bonds under the consecrated and ultimate quantum paradigms of molecular structure.

The book is divided into three parts, one for each level of studies:
Part I: Primer Density Functional Theory is suitable for undergraduate introductory courses in physics, chemistry, and the natural sciences.
Part II: Primer Density Functional Bose-Einstein Condensation Theory would be suitable for graduate- or master-level courses in physics or natural sciences.
Part III: Modern Quantum Theories of Chemical Bonding is written for the post-graduate, master or doctorate courses on quantum structure of molecules in chemistry or natural sciences.

Thus, this book is organized as a succession of three linked courses, from undergraduate, to graduate, to postgraduate levels in modern quantum theories of many-body systems.

It covers three main concepts: density, condensation, and bonding and contains the most celebrated and challenging theories of matter. The book provides a fresh perspective on the quantum theory of structure of physico-chemical systems and will show students at all levels and researchers the way for future elaboration and discoveries toward the unification of the physical and chemical concepts of matter.

CONTENTS:
Preface
PART I: Primer Density Functional Theory

Chapter 1: Basics of Density Functional Theory (DFT)
- 1.1. The DFT Necessity or the Wave-Function Wall of Quantum Information
- 1.2. Hohenberg-Kohn-Sham Theory
- 1.3. Quantum Formalization of Density Functional Theory
Chapter 2: Physical Realizations of DFT
- 2.1. DFT Realization of Spin States
- 2.2. DFT Realization of Excited States
- 2.3. DFT Realization of the Internal Symmetry for Degree of Freedom
- 2.4. DFT Realization of the non-Born-Oppenheimer States
- 2.5. DFT Realization of the Temporal Dependency
- 2.6. DFT Realization of the Thermal Dependency
Chapter 3: Popular Density Functionals of Energy
- 3.1. Density Functionals of Kinetic Energy
- 3.2. Density Functionals of Exchange Energy
- 3.3. Density Functionals of Correlation Energy
- 3.4. Density Functionals of Exchange-Correlation Energy
Chapter 4: Chemical Realization of DFT
- 4.1. Chemical Reactivity Indices within DFT
- 4.2. Introducing Chemical Reactivity Principles
- 4.3. Unified Scenario of Chemical Reactivity Principles
- 4.4. Analytical Necessity of Chemical Reactivity Principles

PART II: Primer Density Functional Bose-Einstein Condensation Theory
Chapter 5: Basics of the Bose-Einstein Condensation (BEC)
- 5.1. The Background Physics of BEC
- 5.2. The Quantum Phenomenology of BEC
- 5.3. Gross-Pitaevsky Wave-Equation for BEC
- 5.4. Modeling Ultracold Atomic Bosons Trapped in Optical Lattices
- 5.5. Challenging Chemical Bonding with BEC
Chapter 6: Density Functional Theory of Bose-Einstein Condensation
- 6.1. DFT-BEC Variational Equations
- 6.2. DFT-BEC Density and Energy
- 6.3. Density Functionals of BEC
- 6.3.1. Perturbation Theory at Finite Temperature
- 6.3.2. Exchange-Correlation Functional
- 6.3.3. Exchange Functional
- 6.4. From Kohn-Sham to Gross-Pitaevsky equation
- 6.5. Density Functionals of Homogeneous Systems. Fermionic case
- 6.5.1. Thomas-Fermi Approximation of Kinetic Energy
- 6.5.2. Hartree-Fock-Slater Approximation of Exchange Energy and Potential
- 6.6. Exchange Density Functional of Homogeneous Systems.
- Bosonic case
PART III: Modern Quantum Theories of Chemical Bonding
Chapter 7: Bondonic Picture of Chemical Bond
- 7.1. Historical Background for the Chemical Bonding
- Quantum Particle
- 7.2. Bondonic Identification
- 7.3. Bondonic Existence
- 7.4. Chemical Bond Characterization by Bondons
- 7.5. Raman Scattering by Bondons
- 7.6. Towards Chemical Bonding Classification by Bondons’ Properties
Chapter 8: Chemical Action Picture of Chemical Bond
- 8.1. On The Chemical Action Concept
- 8.2. Density Kernel Functionals of Chemical Action
- 8.3. Local Approximation of Chemical Action
- 8.4. Non-local Approximation of Chemical Action
- 8.5. Non-Relativistic Quantum Geometrization of Chemical Bond
- 8.6. Relativistic Quantum Geometrization of Chemical Bond
Chapter 9: Fermionic-Bosonic Picture of Chemical Bond
- 9.1. Motivation for a BEC Theory of Chemical Bonding
- 9.2. Pictures of the Mean Field within Fermionic-Bosonic Mixed Systems
- 9.3. Analytical BEC-Chemical Hardness Connections
- 9.4. Revisiting Heitler-London Theory of Chemical Bonding
- 9.5. The Promises of Bose-Einstein Condensation in Many-Electronic Systems
References
Index


About the Authors / Editors:
Mihai V. Putz, PhD
Associate Professor of Theoretical Physical Chemistry, Laboratory of Structural and Computational Physical Chemistry; Head, Chemistry Department, West University of Timisoara, Romania

Mihai V. Putz is a laureate in physics (1997), with an MS degree in spectroscopy (1999), and PhD degree in chemistry (2002), with many post doctorate stages: in chemistry (2002-2003) and in physics (2004, 2010, 2011) at the University of Calabria, Italy, and Free University of Berlin, Germany, respectively. He is currently Associate Professor of theoretical and computational physical chemistry at West University of Timisoara, Romania. He has made valuable contributions in computational, quantum, and physical chemistry through seminal works that appeared in many international journals.

He is actively promoting a new method of defining electronegativity, DFE (Density Functional Electronegativity), among new enzyme kinetics (Logistic Enzyme Kinetics), and of new structure-activity relationship (SPECTRAL-SAR) model for a unitary quantum approach of the chemical reactivity targeting the bio-, pharmaco-and ecological analytical description.

Recently, he is Editor-in-Chief of the International Journal of Chemical Modelling and the International Journal of Environmental Sciences. He is member of many professional societies and has received several national and international awards from the Romanian National Authority of Scientific Research (2008), the German Academic Exchange Service DAAD (2000, 2004, 2011) and the Center of International Cooperation of Free University Berlin (2010).

He is the leader of the Laboratory of Computational and Structural Physical Chemistry at Chemistry Department of West University of Timisoara, Romania, where he conducts research in the fields of quantum chemistry and quantitative-structure activity relationships (QSAR). In 2010 Mihai V. Putz was declared through a national competition the Best Researcher of Romania.




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