Лекции - Введение в релятивистскую квантовую химию (на англ. яз.) [Introduction to Relativistic Quantum Chemistry]

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Лекции - Введение в релятивистскую квантовую химию (на англ. яз.) [Introduction to Relativistic Quantum Chemistry]

University of Helsinki. Prof. P.Pyykko. 119 p.

Курс лекций "Введение в релятивистскую квантовую химию" написан специально для химиков. Однако, для полного восприятия изложенного материала, помимо знания английского, необходимо иметь хорошую математическую подготовку.

Contents

Lorentz Transformations and Lorentz Groups
Lorentz transformations
Lorentz matrices
Infinitesimal Lorentz transformations
The Lorentz group

Relativistic Fields
Definition
Scalar fields
An S = 1 field
Two-component spinor fields
Four-component spinor fields

Relativistic Wave Equations
Klein-Gordon
Dirac
Some properties of the Dirac equation
The Pauli limit
Central fields
The Dirac-Coulomb problem
Virial theorems

Dirac-Fock
The energy expression
The Dirac-Fock equations
Numerical solution of the DF equations
Specific features of the DF-OCE method

Symmetry
Rotation Operators
Double groups
Construction of relativistic MO:s
Time reversal
Quateions

Molecular Orbital Methods
Semi-empirical methods
Extended H?ckel methods
One-electron molecules

Pseudopotentials
Introduction
A bit of history
Where to get pseudopotentials

On QED
Introduction
Some formulas for vacuum polarization
Some formulas for self-energy (vacuum fluctuation)

On Transformed Hamiltonians
General
The Foldy-Wouthuysen transformation
The Cowan-Griffin equation
Douglas-Kroll-Hess
Zero Order Regular Approximation, ZORA
Direct Perturbation Theory, DPT
Further examples

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