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, 3rd 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

Lecture series I-IV: Molecular Modeling of Materials

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)

Diffi

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Molecular simulation in virtual space

Experiment (e.g. watching, pulling)in real space

Traditional (Past)Materials scienceN~1023, L~10 cmExperiment didn’t need simulation.

too hard

easy

Emerging (future)Materials scienceN~102, L~10 nmSimulation will lead.

easy

hard

• 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 ModelingQ

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Quantum Chemistry

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 -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

• 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)

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

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 (4th ed. 2005), Ch. 0• Introductory quantum mechanics, R. L. Liboff (4th ed, 2004), Ch. 2

Experiments are the only means of knowledge at our disposal.

The rest is poetry, imagination.

- Max Planck -

• 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

1900 – Max Planck Quantum theory of blackbody radiation

1886 – Heinrich Hertz – Photoelectric effect experiment1897 – J. J. (Joseph John) Thomson – Discovery of

electrons1905 – 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 –-particle scattering experiment

1913 – Niels Bohr – Theory of atomic spectra

1924 – Louis de Broglie – Matter waves1925 – Davisson & Germer – Electron diffraction1926 – 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.