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

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

Emerging (future)
Materials science
N~10 2 , L~10 nm
Simulation will lead.
Traditional (Past)
Materials science
N~10 23 , L~10 cm
Experiment didn’t need simulation. too hard
Molecular simulation in virtual space hard easy easy
Experiment (e.g. watching, pulling) in real space
N (number of atoms) or L (size) of a system of interest)

• 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 Quantum Chemistry
• 2013 – Chemisty – Martin Karplus, Michael Levitt, Arieh Warshel
Classical
Molecular
Simulation

• 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 a -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 particle wave
• 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

T. Engel, Quantum Chemistry & Spectroscopy, 3 rd Ed.
• 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)

• 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 -

History of Quantum Mechanics
• 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 a -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 particle wave
• 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

1900 – Max Planck Quantum theory of blackbody radiation

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

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

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.