1. Elements of Quantum Mechanics (QM) Instructor: Yun Hee Jang (yhjang@gist.ac.kr, MSE 302, 2323) TA/Guest lecturer: Sangjo Kim (sjk@gist.ac.kr) @ Prof. Seong-Ju Park (Mar 30) Web: http://mse.gist.ac.kr/~modeling/lecture.html Textbook: - Thomas Engel – 10% off from 43,000 won (Notify TA if you want.) Quantum Chemistry & Spectroscopy, 3 rd Ed. (2012) (Pearson) - Mark A. Ratner & George C. Schatz – PDF (Download link will be mailed.) Introduction to Quantum Mechanics in Chemistry (2001) (Prentice Hall) Grading: - Homework (preview): Read next lecture in advance. 0.5-page summary - (Surprise) Quiz: review of last lecture + preview of today’s lecture - Exam: Mid-term (May 11) & Final (Jun 17) - Video presentation ”From classical to quantum mechanics” (Ch. 1) (Apr 1) - Presence & Participation

2. I. 2015 Spring: Elements of Quantum Mechanics (QM) - Birth of quantum mechanics, its postulates & simple examples Particle in a box (translation) Harmonic oscillator (vibration) Particle on a ring or a sphere (rotation) II. 2015 Fall: Quantum Chemistry (QC) - Quantum-mechanical description of chemical systems One-electron & many-electron atoms Di-atomic & poly-atomic molecules III. 2016 Spring: Classical Molecular Simulations of materials (MC/MD) - Large-scale simulation of chemical systems (or any collection of particles) Monte Carlo (MC) & Molecular Dynamics (MD) IV. 2016 Fall: Molecular Modeling of Materials (Project-oriented; MM) - Combination of various methods above to understand structures, electronic structures, properties and functions of various molecules and materials Lecture series I-IV: Molecular Modeling of Materials

3. Why molecular modeling (understanding molecular motions from fundamental theories or computer simulation at a molecular level) in materials science? N (number of atoms) or L (size) of a system of interest) Difficulty (cost, time, manpower, inaccuracy) Molecular simulation in virtual space Experiment (e.g. watching, pulling) in real space Traditional (Past) Materials science N~10 23, L~10 cm Experiment didn’t need simulation. too hard easy Emerging (future) Materials science N~10 2, L~10 nm Simulation will lead. easy hard

4. 1918 – Physics – Max Planck – Quantum theory of blackbody radiation 1921 – Physics – Albert Einstein– Quantum theory of photoelectric effect 1922 – Physics – Niels Bohr – Quantum theory of hydrogen spectra 1929 – Physics – Louis de Broglie – Matter waves 1932 – Physics – Werner Heisenberg – Uncertainty principle 1933 – Physics – Erwin Schrodinger & Paul Dirac – Wave equation 1945 – Physics – Wolfgang Pauli – Exclusion principle 1954 – Physics – Max Born – Interpretation of wave function 1998 – Chemisty – Walter Kohn & John Pople 2013 – Chemisty – Martin Karplus, Michael Levitt, Arieh Warshel Nobel Prize History of Molecular Modeling Quantum Mechanics Quantum Chemistry Classical Molecular Simulation

5. 1885 – Johann Balmer – Line spectrum of hydrogen atoms 1886 – Heinrich Hertz – Photoelectric effect experiment 1897 – J. J. Thomson – Discovery of electrons from cathode rays experiment 1900 – Max Planck – Quantum theory of blackbody radiation 1905 – Albert Einstein– Quantum theory of photoelectric effect 1910 – Ernest Rutherford – Scattering experiment with  -particles 1913 – Niels Bohr – Quantum theory of hydrogen spectra 1923 – A. H. Compton – Scattering experiment of photons off electrons 1924 – Wolfgang Pauli – Exclusion principle – Ch. 10 1924 – Louis de Broglie – Matter waves 1925 – Davisson and Germer – Diffraction experiment on wave properties of electrons 1926 – Erwin Schrodinger – Wave equation – Ch. 2 1927 – Werner Heisenberg – Uncertainty principle – Ch. 6 1927 – Max Born – Interpretation of wave function – Ch. 3 History of Quantum Mechanics particle wave

6. Birth of quantum mechanics (Ch. 1) Postulates in quantum mechanics (Ch. 3) Schrödinger equation (Ch. 2) Simple examples of V(r) Particle in a box (translation) (Ch. 4-5) Harmonic oscillator (vibration) (Ch. 7-8) Particle on a ring or a sphere (rotation) (Ch. 7-8) Extension to chemical systems Hydrogen-like atoms (one-electron atoms) (Ch. 9) Many-electron atoms (Ch. 10-11) Diatomic molecules (Ch. 12) Polyatomic molecules (Ch. 13) Computational chemistry (Ch. 15) Spring:Elements ofQuantum Mechanics Fall:QuantumChemistry T. Engel, Quantum Chemistry & Spectroscopy, 3 rd Ed.

7. Lecture 1. Birth of Quantum Mechanics. Historical Background of QM. Experiments and Theories. Engel, Ch. 1 Ratner & Schatz, Ch. 1 Quantum chemistry, D. A. McQuarrie (1983), Ch. 1 Molecular quantum mechanics, Atkins & Friedman (4 th ed. 2005), Ch. 0 Introductory quantum mechanics, R. L. Liboff (4 th ed, 2004), Ch. 2 Experiments are the only means of knowledge at our disposal. The rest is poetry, imagination. - Max Planck -

8. 1885 – Johann Balmer – Line spectrum of hydrogen atoms 1886 – Heinrich Hertz – Photoelectric effect experiment 1897 – J. J. Thomson – Discovery of electrons from cathode rays experiment 1900 – Max Planck – Quantum theory of blackbody radiation 1905 – Albert Einstein– Quantum theory of photoelectric effect 1910 – Ernest Rutherford – Scattering experiment with  -particles 1913 – Niels Bohr – Quantum theory of hydrogen spectra 1923 – A. H. Compton – Scattering experiment of photons off electrons 1924 – Wolfgang Pauli – Exclusion principle – Ch. 10 1924 – Louis de Broglie – Matter waves 1925 – Davisson and Germer – Diffraction experiment on wave properties of electrons 1926 – Erwin Schrodinger – Wave equation – Ch. 2 1927 – Werner Heisenberg – Uncertainty principle – Ch. 6 1927 – Max Born – Interpretation of wave function – Ch. 3 History of Quantum Mechanics particle wave

9. 1900 – Max Planck  Quantum theory of blackbody radiation

10. 1886 – Heinrich Hertz – Photoelectric effect experiment 1897 – J. J. (Joseph John) Thomson – Discovery of electrons 1905 – Albert Einstein– Quantum theory of photoelectric effect 1923 – A. H. Compton – Scattering experiment of photons off electrons

11. 1885 – Johann Balmer – Line spectrum of hydrogen atoms 1910 – Ernest Rutherford –  -particle scattering experiment 1913 – Niels Bohr – Theory of atomic spectra

12. 1924 – Louis de Broglie – Matter waves 1925 – Davisson & Germer – Electron diffraction 1926 – G. P. (George Paget) Thomson – Electron diffraction J. J. Thomson, dad, was awarded the Nobel prize (1906) for showing that the electron is a particle; G.P. Thomson, son, was awarded the Nobel prize (1937) for showing that the electron is a wave.