Theoretical Spin Dynamics Group

Spin Dynamics lecture course

Spin Dynamics is a graduate level lecture course aimed at physicists and chemists working professionally in the area of magnetic resonance spectroscopy or using advanced NMR and EPR techniques as a part of their research. Students who wish to make distance examination arrangements (e.g. for the course to count towards their degree at their home institution) should contact Ilya Kuprov with the request.

Module I - Basics

Lecture 01 - Fourier spectroscopy

Lecture 02 - Magnetic resonance instruments

Lecture 03 - Digital signal processing

Lecture 04 - Quantum theory of angular momentum

Lecture 05 - Quantum mechanical theory of spin

Lecture 06 - Spin interaction Hamiltonians, part I

Lecture 07 - Spin interaction Hamiltonians, part II

Lecture 08 - Formal theory of rotations

Lecture 09 - Wavefunction formalism

Lecture 10 - Density operator formalism

Lecture 11 - Product operator formalism

Lecture 12 - Rotating frame approximation

Module II - Algebra

Lecture 01 - Vector and matrix spaces

Lecture 02 - Groups and algebras

Lecture 03 - Formal theory of rotations

Lecture 04 - SU(N) group of unitary transformations

Lecture 05 - Simulation design and coding, part I

Lecture 06 - Simulation design and coding, part II

Lecture 07 - Simulation design and coding, part III

Lecture 08 - Simulation design and coding, part IV

Lecture 09 - Large-scale simulations

Module III - Relaxation theory

Lecture 01 - Perturbative relaxation theories

Lecture 02 - Correlation functions and spectral densities

Lecture 03 - Common relaxation mechanisms

Lecture 04 - Applications of liquid state relaxation theory

Lecture 05 - Singlet states and their properties (by Giuseppe Pileio)

Lecture 06 - Relaxation properties of singlet states (by Giuseppe Pileio)

Lecture 07 - Preparation and detection of singlet states, part I (by Giuseppe Pileio)

Lecture 08 - Preparation and detection of singlet states, part II (by Giuseppe Pileio)

Module IV - Hyperpolarization

Lecture 01 - Simulation of solid state DNP experiments

Lecture 02 - DNP experiments and hardware

Lecture 03 - Parahydrogen-induced spin polarization

Lecture 04 - Spin-selective chemical reactions

Module V - Solids

Lecture 01 - Solid state magnetic resonance

Lecture 02 - Spin interaction Hamltonians, part I

Lecture 03 - Spin interaction Hamiltonians, part II

Lecture 04 - NMR of static solids

Lecture 05 - Time dependence in spin Hamiltonians

Lecture 06 - Magic angle spinning

Lecture 07 - Decoupling and recoupling

Lecture 08 - NMR of quadrupolar solids

Module VI - Advanced topics

Lecture 01 - Generalized cumulant expansion

Lecture 02 - Stochastic Liouville equation

Lecture 03 - Spin relaxation in solid state

Lecture 04 - Lindblad superoperators

Lecture 05 - Nuclear quadrupolar interaction

Lecture 06 - Chemical kinetics in spin systems

Lecture 07 - Average Hamiltonian theories

Lecture 08 - Restricted state spaces

Lecture 09 - Pulsed field gradients

Module VII - Electron Spin Resonance

Lecture 01 - Spin dynamics in ESR systems

Lecture 02 - Introduction to ESR hardware

Lecture 03 - Two-electron dipolar spectroscopy

Lecture 04 - Applications of ESR spectroscopy

Quantum Chemistry lecture course

Quantum Chemistry is a graduate level course aimed at chemists, physicists and biologists who wish to acquire practical skills of performing ab initio, DFT and molecular dynamics simulations of realistic systems using modern software and state-of-the-art supercomputer hardware. The lectures provide basic theoretical background and focus on providing practical recipes for the calculation of commonly encountered physical and chemical properties.

Lecture 01 - The anatomy of a supercomputer

Lecture 02 - Standard software and visualization tools

Lecture 03 - Methods and terminology, part I

Lecture 04 - Methods and terminology, part II

Lecture 05 - Methods and terminology, part III

Lecture 06 - Molecular geometry optimization

Lecture 07 - Standard property calculations, part I

Lecture 08 - Standard property calculations, part II

Lecture 09 - Time-dependent SCF and ab initio molecular dynamics

Lecture 10 - Calculation of magnetic parameters, part I

Lecture 11 - Calculation of magnetic parameters, part II

Class 1 - Getting Started

Class 2 - Molecular Dynamics

Class 3 - Semi-empirics, Hartree-Fock and MP2

Class 4 - CISD, CCSD and basic DFT

Class 5 - Advanced DFT techniques

Class 6 - Property calculations