Joensuu summer school on optics

Learning outcomes:

• Understanding the principles of quantum mechanical calculations of optical properties of complex molecular and low dimensional systems.
• Knowledge of applications of results of quantum mechanical calculations in modern science, industry, and technology.
• Basic skills in techniques of quantum mechanical calculations.

Contents:

1. Introduction to the quantum theory of molecular systems and low dimensional materials (Lectures/hours: 3)

   • Molecules and low dimensional (0D, 1D, and 2D) materials (LDMs), their composition and structure. Applications of molecular and LDMs properties in modern fundamental and applied science, industry, technology, medicine, and security. Possibilities of modern quantum chemical methods and software to predict and explain molecular and LDMs properties.
   • The Schrödinger equation and the Hamiltonian of a molecular system. Different types of motions in molecules. Electronic, vibrational, rotational, inversional, and torsional states of molecules. LDMs and periodic systems. Phonons. Band structure.
   • The Born–Oppenheimer and adiabatic approximations. Potential energy curve (PEC) and surface (PES). Equilibrium configuration of a molecule. Isomers and conformers. Photoisomerization. Chiral molecules. Non-rigid molecules. Features of LDMs.
   • Absorption UV, Vis, IR, and THz spectra. Photoluminescence spectra. The Raman effect.
   • Principles of calculations of frequency and intensity of spectral bands and lines. Dipole moment and polarizability tensor and their matrix elements.
2. Self-consistent field method (Lectures/hours: 3)
   
   • Variational method. The Hartree method. Self-consistent field. Pauli exclusion principle and Slater determinant. The Hartree–Fock (HF) method. Exchange energy. Electron correlation.
   • Basis sets. Slater- and Gaussian-type orbitals. Minimal and DZ basis sets. Split-valence basis sets. Polarization and diffuse functions. Contracted basis sets. Pople and Dunning style basis sets. Complete basis set limit. Pseudopotentials (effective core potentials). Basis set superposition error. Plane wave basis sets. Basis sets databases.
   • Basics of the molecular orbital theory. Linear combination of atomic orbitals method. Occupied and virtual orbitals. Frontier orbitals. Canonic and localized orbitals.
   • The Roothaan–Hall equation. Restricted and unrestricted HF methods. Problem of calculation of integrals in HF method.
   • Relativistic approximation. Scalar and vector relativistic effects. The Dirac equation. Large and small basis sets. Connections between the Dirac and Schrödinger equations.
3. Electron correlation methods (Lectures/hours: 3)
   
   • Static and dynamic electron correlation.
   • Configuration interaction method. Brillouin’s theorem. Complete active space.
   • Coupled cluster method.
   • Single- and multireference (MR) approximations. Hierarchy of approximations.
4. Basics of the density functional theory (Lectures/hours: 3)
   
   • Electron density as the basic variable. The Hohenberg–Kohn theorems.
   • The Kohn–Sham self-consistent equations.
   • Local density approximation. Gradient correction.
   • Exchange–correlation functionals. B3LYP and other functionals.
   • Time-dependent density functional theory (TDDFT). Systems with charge transfer. Long-range correction and the Coulomb-attenuating method.
   • Density functional theory for periodic systems.
5. Modeling of structure and optical properties of diatomic molecules (Lectures/hours: 2)
   
   • Nature of chemical bonding. Chemical and physical molecules. Covalent and ionic bonds. Electronic states of diatomic molecules as a combination of atomic states.
   • Quantum harmonic and anharmonic oscillators. Morse potential. Rigid rotor approximation. Calculation of PECs, vibrational and rotational states.
   • Intensity of electronic-vibrational-rotational transitions. The Franck–Condon principle. Franck–Condon factors. Optical spectra of diatomic molecules.
   • Cold and ultracold diatomic molecules. Optical cycles. Photoassociation and direct laser cooling of diatomic molecules.
6. Modeling of structure and optical properties of polyatomic molecules (Lectures/hours: 3, Seminars/hours: 3)
   
   • Geometry optimization. Equilibrium and transition states. “Gradient”. Hessian. Stability of equilibrium states. Inversion and torsion tunneling.
   • Electronic states of polyatomic molecules. Calculation of electronic spectra in the terms of TDDFT and MR approximations.
   • Vibrations, rotation, and internal rotation of polyatomic molecules. Calculation of vibrational states in the terms of harmonic and anharmonic oscillator approximations. Vibrational and vibronic spectra. Vibrational analysis. Isotopic substitution. Force field and frequency scaling. Approximate methods for calculations of band and line intensities in vibrational spectra. Calculation of rotational and torsional states. Rotational, vibrational-rotational, rotational-torsional, and rovibronic spectra.
   • Interaction of molecules. Hydrogen bond and other intermolecular forces. Molecular clusters and coordination complexes. Accounting for the influence of medium and matrix isolation.
7. Modeling of structure and optical properties of LDMs (Lectures/hours: 2, Seminars/hours: 2)
   
   • Cell and supercell. Periodic conditions.
   • DFT based calculations of band structure, density of states, phonon spectra, optical and other properties.Electronic excitations beyond DFT. Green’s function approximation and the Bethe–Salpeter equation.
8. Final test (1 hour)

Study methods:

• Participation in lectures (19 hours).
• Participation in seminars and completing related assignments (5 hours).
• Final test (1 hour).

Teaching methods:

• Lectures in lecture room.
• Seminars.
• Small assignments.

Learning material:

• Material presented in lectures.
• Training and science literature.
• Examples of assignments and exercises.

Prerequisites: No.

Evaluation scale: Successful completion of the final test.

Joensuu Summer School on Optics courses since 1995:

1. Diffractive Optics, Dr. Frank Wyrowski and Prof. Toyohiko Yatagai, 2ov, 1995, 22 participants
2. Quantum Optics, Prof. Stig Stenholm, 2 ov, 1996, 15 participants
3. Optical Communication, Prof. Seppo Honkanen, 2 ov, 1996, 15 participants
4. Fourier-transform spectroscopy, Prof. Jyrki Kauppinen, 2ov, 1997, 23 participants
5. Optical System Design, Dr. Janusz Sadowski, 2 ov, 1998, 25 participants
6. Modern technologies in Optics and Optoelectronics, in cooperation with Infotech Oulu in Saariselkä, 2 ov, 1999, 35 participants
7. Crystal Optics, Prof. Alexei A. Kamshilin, 2 ov, 1999, 16 participants
8. Color and Color Image Analysis, Prof. Jussi Parkkinen, 2 ov. 2000, 43 participants
9. Classical Coherence Theory, Prof. Jari Turunen, 2 ov, 2000, 27 participants
10. Polarization of Light and Non-Linear Spectroscopy, Dr. Yuri Svirko, 2 ov, 2001, 21 participants
11. Engineering of Appearance Reproduction, Dr. Norimichi Tsumura, 2 ov, 2001, 12 participants
12. Introduction to Signal Analysis, Prof. Dinesh Kant Kumar, 2 ov, 2002, 19 participants
13. Optical Interferometry, Prof. I. Yamaguchi, 2 ov, 2002, 16 participants
14. A practical course in Optical Communications, Dr. Georg Mohs, 2 ov, 2003, 11 participants
15. Modern microscopy, Prof. Colin Sheppard, 2 ov, 2004, 13 participants
16. Design of Consumer Optics, Prof. Jyh-Long Chern, 4 ECTS, 2005, 27 parrticipants
17. Femtosecond laser micromachining, Prof. Peter Balling, 4 ECTS, 2006, 20 participants
18. Introduction to terahertz spectroscopy, Prof. Roy Shimano, 4 ECTS, 2007, 19 participants
19. Nanocarbon Photonics and Optoelectronics (NPO2008), 2008
20. Koli Workshop on Partial Electromagnetic Coherence and 3D Polarization, 2009
21. Summer School on Photonic Telecommunication Systems, Profs. Seppo Honkanen and Franko Küppers, 3 ECTS, 2010, 11 participants
22. Summer School on Color, Imaging and Information, Prof. David Foster, 3 ECTS, 2011, 29 participants
23. Quantum Light & Matter, Profs. Mackillo Kira and Ilkka Tittonen 4 ECTS, 2012, 12 participants
24. Tissue Optics and Measurements in Biophotonics, Dr Alexey Popov and Prof. Valery Tuchin, 2 ECTS, 2013, 30 participants
25. Optical Metrology and Fabrication, Prof David J Robertson, 2 ECTS, 2014, 20 participants
26. Printed Electronics and Photonics, Prof. Ghassan Jabbour, 2 ECTS, 2015, 21 participants
27. Organic Optoelectronic Devices, Prof. Alexander Zakhidov, 3 ECTS, 2016, 18 participants
28. Optical Engineering: Understanding Optical System by Experiments, Dr. Toralf Scharf and Dr. Myun-Sik Kim, EPFL, Switzerland, 3 ECTS, 2017, 22 participants
29. Methods and tools for effective Quality improvements using Lean and Six Sigma, Tero Ollikainen, 3 ECTS, 2018, 18 participants
30. Joensuu Summer School on Optics 2019: eXpeRience your reality, various lecturers, 2-5 ECTS, 2019, 52 participants
31. Joensuu Summer School on Optics: Hyperspectral Imaging
32. Joensuu Summer School on Optics 2022: Glasses for optical fibres and other applications