Quantum Systems in Physics Chemistry and Biology Advances in Concepts and Applications 1st Edition by Alia Tadjer, Rossen Pavlov, Jean Maruani, Erkki Brandas, Gerardo Delgado Barrio ISBN 9783319502557 3319502557

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ISBN 10: 3319502557
ISBN 13: 9783319502557
Author: Alia Tadjer, Rossen Pavlov, Jean Maruani, Erkki Brandas, Gerardo Delgado Barrio

Quantum Systems in Physics Chemistry and Biology Advances in Concepts and Applications 1st Edition Table of contents:

1 Introduction

2 From Mean-Field to Semi-Classical Kinetic Equations

2.1 The Mean Field as a Starter

2.2 The VUU Approach

3 A Quantum Relaxation Time Ansatz

4 Stochastic Time-Dependent Hartree Fock (STDHF)

4.1 Standard Stochastic TDHF

4.2 From STDHF to Extended TDHF

5 Conclusions

References

2 On the Ordering of Orbital Energies in the ROHF Method: Koopmans’ Theorem versus Aufbau Principl

Abstract

1 Introduction

2 Theory

2.1 Total One-Electron Hamiltonian in the ROHF Method

2.2 High-Spin Half-Filled Open-Shell (HSHFOS) Systems

2.3 Koopmans’ Theorem in the Closed-Shell HF and ROHF Methods

2.4 CI-Based Formulation of Koopmans’ Theorem in the ROHF Method

3 Violations of the Aufbau Principle

3.1 Atom N and Endofullerene {{bf Ncommerat C}}_{{{{bf 60}}}} (I_{h} )

3.2 Atom Mn

3.3 Discussion

Acknowledgements

References

3 Spin Effects in sp2 Nanocarbons in the Light of Unrestricted Hartree-Fock Approach and Spin-Orbit

Abstract

1 Introduction

2 About Open-Shell Molecules in General

3 Reality of sp2 OSMs UHF Peculiarities

4 What Is the Origin of the sp2 OSMs UHF Peculiarities?

5 Empirical Evidences of the Similarity of the SOC and UHF Peculiarities of the sp2 OSMs

5.1 General Characteristics of Spin-Orbit Coupling in Molecules

5.2 UHF Peculiarities of sp2 OSMs and a Comparative View

5.3 Para- and Ferro-Diamagnetism of sp2 OSMs

6 A Glance at Similarity of SOC and UHF Peculiarities

7 UHF SOC Parameters of sp2 Nanocarbons

7.1 A Confine Collection of Necessary Relations. Parameters’ Formalism

7.2 UHF-Based Determination of Delta E_{spl}^{SO} and a^{SO} SOC Parameters

8 Conclusion

Acknowledgements

References

Population Analyses Based on Ionic Partition of Overlap Distributions

1 Introduction

2 IPOD Population Analyses

3 Computational Details

4 Results and Discussions

5 Conclusions

References

Topological Quantum Computation with Non-Abelian Anyons in Fractional Quantum Hall States

1 Introduction: Quantum Computation in General

2 Non-Abelian Anyons and Topological QC

2.1 Construction of n-Particle States: The Braid Group

2.2 Fusion Paths: Labeling Anyonic States of Matter

2.3 Braiding of Anyons: Topologically Protected Quantum Gates

3 The Pfaffian Quantum Hall State and TQC with Ising Anyons

3.1 TQC Scheme with Ising Anyons: Single Qubit Construction

3.2 Single-Qubit Gates: The Pauli X Gate

3.3 The Hadamard Gate

3.4 Two-Qubits Construction

3.5 Two-Qubit Gates: The Controlled-NOT Gate

4 Coulomb-Blockaded Quantum Hall Islands: QD and SET

4.1 Coulomb Island’s Conductance–CFT Approach

4.2 Thermopower: A Finer Spectroscopic Tool

5 The Pfaffian Quantum Hall State

References

Structure and Dynamics

Rb2(3Σ+u) Dimer Interacting with He Atoms: Quantum Structures of Small Clusters and Reactive Scatt

1 Introduction

2 The Interaction Potentials

2.1 2D Model

2.2 3D Model

3 Theoretical Approachs

3.1 The Variational Treatment

3.2 The Reaction Model

4 Results

4.1 Bound States

4.2 Reactive Process

5 Concluding Remarks

References

7 Water Structuring at Non-Polar Fluid Interfaces

Abstract

1 Introduction

2 Computational Protocol

3 Results and Discussion

3.1 Density and Density Profiles

3.2 Radial Distribution Functions

3.3 Voronoi Diagrams

3.4 Water Dipole Moment—Size and Direction

3.5 Surface/Interface Tension

3.6 Hydrogen Bonds

4 Conclusion

References

8 Molecular Design of Organometallic Materials: Effect of the Metallophilic Interactions, Ligand, Me

Abstract

1 Introduction

2 Computational Procedure

3 Results and Discussion

3.1 Effect of the Ligand

3.2 Effect of the Metal

3.3 Effect of the Oxidation State

4 Summary

Acknowledgements

References

9 Electrodynamical and Quantum Chemical Modelling of Electrochemical and Catalytic Processes on Meta

Abstract

1 Introduction

2 Electrodynamical and Quantum-Mechanical Models for Metals, Alloys and Semiconductors

3 Conclusions

Acknowledgements

References

10 Non-Linear Chaotic Dynamics of Quantum Systems: Molecules in an Electromagnetic Field and Laser S

Abstract

1 Introduction

2 Chaos–Geometric Approach to Modelling and Prediction Dynamics of the Complex Systems: General Fo

3 Non-Linear Dynamics of Molecular Systems in an Electromagnetic Field and Laser Systems with Elemen

3.1 Molecular Systems in an Electromagnetic Field

3.2 Non-Linear Analysis of Chaotic Oscillations in a Grid of Quantum Generators

3.3 A Chaos Generation Analysis in the Semiconductor GaAs/GaAlAs Laser System with Retarded Feedback

4 Conclusions

Acknowledgements

References

Landau Quantisation of Electron Motion in the Crust of Highly Magnetised Neutron Stars

1 Introduction

2 Landau Quantisation of Electron Motion

3 Microscopic Model of Highly Magnetised Neutron-Star Crusts

4 Equilibrium Composition and Equation of State

5 Conclusion

References

Atomic and Molecular Properties

12 Electronic and Nuclear Dynamics for a Non-Equilibrium Electronic State: The Ultrafast Pumping of

Abstract

1 Introduction

2 Non-Stationary Electronic States and the Nuclear Dynamics

3 The Model System

4 Results and Discussion

5 Conclusion

Acknowledgements

References

13 On the Inter-Ring Torsion Potential of 2,2′-Bithiophene: A Review of Open Problems and Current

Abstract

1 Introduction

2 Methods for the Calculation of Torsion Potential

3 A Review of Early Publications

4 The 1990s Publications

5 Publications Since 2000

6 Conclusions and Outlook

Acknowledgements

References

14 Theoretical Exploration of the Vibrational Structure and IVR of S0 Thiophosgene at High Excitatio

Abstract

1 Introduction

2 Basic Features of our Vibrational Calculation Method

3 Potential Energy Surface

4 Vibrational Calculations at the Higher Vibrationally Excited States in S0 Thiophosgene and the Rel

5 Statistical Methods and Calculations

6 Conclusions

Acknowledgements

References

15 Why is the “Donor-Acceptor” Stretching a sine qua non in Understanding the Vibrational Signat

Abstract

1 Introduction

2 Calculation Methods

2.1 Geometry Optimization and Harmonic Frequency Calculations

2.2 Anharmonic Vibrational Calculations

2.3 Calculation of Hamiltonian Matrix Elements

3 Results and Discussion

3.1 Structural Aspects from ab initio Calculations

3.2 Which State Couples with IHB Stretch O–O Overtone or Combination Bands?

3.3 Consequences of Symmetry Breaking: Fermi Resonance

4 Conclusions

Acknowledgements

References

16 Relativistic Many-Body Perturbation Theory Calculations of the Hyperfine Structure and Oscillator

Abstract

1 Introduction

2 Relativistic Method to Computing Hyperfine Structure Parameters of Atoms and Multicharged Ions

3 Relativistic Energy Approach to Computing Oscillator Strengths for Multicharged Ions

4 Results and Conclusions

Acknowledgements

References

Effects of Isotope Characteristics on the Electron System Ground State Energy of Helium-Like Ions

1 Introduction

2 Method

2.1 Hylleraas Wave Function

2.2 Matrix Elements of the Hamiltonian

2.3 Scaling

2.4 Variational Procedure

3 Mass Corrections

3.1 Matrix Elements

4 Results

5 Conclusion

References

Biochemistry and Biophysics

18 Computational Study of Michellamines: Naphthylisoquinoline Alkaloids with Anti-HIV Activity

Abstract

1 Introduction

2 Computational Details

3 Results

3.1 Naming of Conformers

3.2 Results in Vacuo

3.3 Results in Solution

4 Discussion and Conclusions

References

19 Integrated Computational Studies on Mutational Effects of a Nylon-Degrading Enzyme

Abstract

1 Introduction

1.1 Experimental Results for Nylon-Oligomer Degrading Enzyme

1.2 Theoretical Analyses on Reaction Mechanism of WT

2 Results and Discussion

2.1 Preparation of Target Systems

2.2 Classical Molecular Dynamics Simulation for Stability of Ligand Binding

2.3 QM/MM CPMD Simulations for Acylation Processes

2.4 Classical Molecular Dynamics Simulation for Induced Fit Processes

2.5 FMO Analyses of Enzyme-Substrate Bound States

3 Conclusion

Acknowledgements

References

20 Damage Induced by Proton Collisions on Building Blocks of Life

Abstract

1 Introduction

2 Molecular Treatment

3 Collision Dynamics

4 Concluding Remarks

Acknowledgements

References

How Can the Green Sulfur Bacteria in the Depths of the Black Sea Use Quantum Computing for Light Ha

1 Introduction

2 The Model and the Physical Picture

2.1 Chooser Mechanism, Beables Created with the Chooser Mechanism

2.2 Vibrational Energy in the Local Oscillators

2.3 Protein Phonon Band

3 Results for the Time Development of the Tiny Burst

3.1 Temperature Effects

4 Discussion

5 Conclusion

References

Fundamental Theory

The Dirac Operator in Quantum Chemistry and Physics

1 Introduction

2 Dirac Operator with External Fields

3 The Eigenvalue Problem of the Dirac Operator

4 Variational Approach

4.1 Algebraic Spectrum of a Hydrogen-Like Atom

5 Two-Electron Dirac Equation

References

23 A Coherent Resonant Cosmology Approach and its Implications in Microphysics and Biophysics

Abstract

1 Introduction

2 A Reappraisal of Cosmology Foundations: Coherence Principle

3 The Fundamental Formula: Evidence for Ultrafast Sweeping

4 Coherence Analysis: A Computing Cosmos

4.1 The General Coherence Condition

4.2 The Global Coherence Condition and the Large Number Problem

4.3 The Single-Observer Condition: Critical Condition, General Quantization and Universe Size

4.4 The Standard Coherence Condition: Grandcosmos and Vacuum Energy

4.5 The Field Coherence Condition: CMB and Biology

5 The ‘Black Atom’ Model

6 Holographic Two-Step Interaction

7 The Universe as a Quantum System

7.1 The Basic Hydrogen Spectrum

7.2 The Gravitational ‘Hydrogen Molecule’

7.3 Quantum Universe and Real Matter

8 The Combinatorial Hierarchy

9 Special Holographic Conservation and Topological Axis

10 Cosmo-Biological Relations

11 The Harmonic Principle

12 Conclusions

Acknowledgements

References

24 The Origin and Evolution of Complex Enough Systems in Biology

Abstract

1 Introductory Remarks

1.1 Reductionism in Natural Science

1.2 The Physicalist Origin of Biology and the Recent Criticism of Darwinism

1.3 Responses to the Criticism

1.4 Proposed Solutions to the Controversy

2 The Theoretical Framework

2.1 Non-Hermitian Quantum Theory

2.2 Statistical Mechanics for Dissipative Systems Far from Equilibrium

2.3 The Liouville Equation and the Prigogine Energy Operator

2.4 The Constructive Role of Quantum-Thermal Correlations

2.5 The Correlated Dissipative Ensemble and its Time Evolution

3 Conclusion

3.1 Consciousness as an Irreducible Process

3.2 Regulation by an Evolved Program

4 Afterword

Acknowledgements

References

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Alia Tadjer,Rossen Pavlov,Jean Maruani,Erkki Brandas,Gerardo Delgado Barrio,Quantum Systems