Advances in Quantum Chemistry: Lowdin Volume

Chapter One: Per-Olov Löwdin

• Acknowledgments

Chapter Two: From Numerical Orbitals to Analytical Ones and Back

• Abstract
• 1 Introduction
• 2 Exponentials
• 3 General Bases on One-Dimensional Domains
• 4 Momentum Space Representations
• 5 Mixed Representations
• 6 Four-Component Spinorbitals
• 7 Epitome

Chapter Three: The Time-Dependent Variational Principal in Quantum Mechanics and Its Application

• Abstract
• 1 Basic Equations
• 2 Coherent States

Chapter Four: Specifics on the Scientific Legacy of Per-Olov Löwdin

• Abstract
• 1 Introduction
• 2 At the Early QTP
• 3 Projection Operators
• 4 Fast-Converging CI Expansions
• 5 Nearing Full CI with Truncation Energy Errors
• 6 Unambiguous Dirac-Type Calculations
• 7 Final Remarks
• Acknowledgments

Chapter Five: Time-Dependent Perturbation Theory with Application to Atomic Systems

• Abstract
• 1 Introduction
• 2 Standard Time-Independent Perturbation Theory
• 3 Relativistic and QED Effects
• 4 Time-Dependent Perturbation Theory
• 5 QED and Electron Correlation
• 6 Concluding Remarks
• Acknowledgments

Chapter Six: Quantum Partitioning Methods for Few-Atom and Many-Atom Dynamics

• Abstract
• 1 Introduction
• 2 Molecular Effective Potentials and Long-Lived States from Partitioning Methods
• 3 Dissipative Many-Atom Dynamics from Partitioning Methods
• 4 Conclusions
• Acknowledgments

Chapter Seven: Vibrational Quantum Squeezing Induced by Inelastic Collisions

• Abstract
• 1 Introduction
• 2 Algebraic Form of the Landau–Teller Model
• 3 Squeezing Coherent States
• 4 Squeezing from an Initial Thermal Distribution
• 5 Discussion
• Acknowledgments

Chapter Eight: Resonances in the Continuum, Field-Induced Nonstationary States, and the State- and Property-Specific Treatment of the Many-Electron Problem

• Preface
• 1 Quantum Chemistry and Many-Electron Problems in the High-Lying Portions of the “Excitation Axis”
• 2 Topics
• 3 State- and Property-Specific Quantum Chemistry
• 4 Backgrounds
• 5 Overview and Elements of the SPS Theory on Topics I, II, and III
• 6 Epilogue
• Acknowledgments

Chapter Nine: High-Temperature Superconductivity in Strongly Correlated Electronic Systems

• Abstract
• 1 Per Olov Löwdin
• 2 Introduction to Superconductivity
• 3 The Pairing Instability in Classical and High-Temperature Superconductors
• 4 ODLRO in Superconductors
• 5 The Bohm–Pines Hamiltonian
• 6 Total Hamiltonian
• 7 Choice of Localized Basis Functions and Summary of Group Theoretical Analysis of Cuprate Superconductor Real-Space Condensate Wave Function
• 8 The Superconducting Ground State
• 9 Condensate Wave Functions
• 10 Role of Electron Correlation

Chapter Ten: Quantum Chemistry and Superconductors

• Abstract
• 1 Introduction
• 2 Coupling and Localization
• 3 The Hubbard Gap and the Absorption Spectrum of Transition Metal Oxides
• 4 Wave Functions and Conductivity in the Local State
• 5 Organic SC
• 6 Tungsten and Molybdenum Bronzes
• 7 Conclusion
• Acknowledgments

Chapter Eleven: State-Quantum-Chemistry Set in a Photonic Framework

• Abstract
• 1 Photon q-States: Fock Space
• 2 Basic Photonic Scheme
• 3 Abstract and Laboratory Spaces: Linking/Relating Systems
• 4 Quantum Physics of Tonomura Double-Slit Experiment
• 5 One-Photon Initiated Quantum Physical Processes
• 6 Probe Through X-Ray and Higher Frequency Photon States
• 7 Chemistry from a Photonic Quantum Physical Perspective
• 8 Information Transfers
• 9 Discussion
• Acknowledgments

Chapter Twelve: Quantum Chemistry with Thermodynamic Condition. A Journey into the Supercritical Region and Approaching the Critical Point

• Abstract
• 1 Introduction
• 2 Short Review of Some Molecular Studies in the Supercritical Region
• 3 Supercritical Ar and the Vicinities of the Critical Point
• 4 Summary and Conclusions
• Acknowledgments

Chapter Thirteen: Electron Propagator Theory: Foundations and Predictions

• Abstract
• 1 Introduction
• 2 Poles and Residues of the Electron Propagator
• 3 Derivation of the Dyson Quasiparticle Equation
• 4 Approximations in the Dyson Quasiparticle Equation
• 5 Test Calculations
• 6 Recent Applications and Extensions
• 7 Conclusions and Prospects

Chapter Fourteen: Cognition of Learning and Memory: What Have Löwdin's Orthogonalizations Got to Do With That?

• Abstract
• 1 Introduction
• 2 Recapitulation of Orthogonalization Schemes
• 3 Numerical Demonstration
• 4 A Model for Neuronal Network
• 5 Adaptation to Cognitive Memory
• 6 In Sum
• Acknowledgment

Chapter Fifteen: Ab Initio Complex Potential Energy Surfaces From Standard Quantum Chemistry Packages

• Abstract
• 1 Motivation and Difficulties in Calculating CPES
• 2 Ab Initio CPES by Using Existing and Modified SQCPs—A Brief Overview
• 3 CPES From SQCPs—Recent Developments
• 4 Concluding Remarks
• Acknowledgments

Chapter Sixteen: High-Resolution Quantum-Mechanical Signal Processing for in vivo NMR Spectroscopy

• Abstract
• 1 Introduction
• 2 Methods
• 3 Results
• 4 Discussion and Conclusions
• Acknowledgments