Help   |   Contact Us

 

Readings

Assigned readings of journal articles are included in the table below as well as readings from the required text:

Amazon logo Szabo, Attila, and Neil S. Ostlund. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. New York: McGraw-Hill, Inc., 1989. ISBN: 9780070627390.

A bibliography of recommended reference texts are listed below the table.

lec # TOPICS readings
1 Introduction, Textbook and Notes, Many Body Schrödinger Equation, Density Functional Theory, Examples and Inspiration
2 Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory Review quantum mechanics, Solution of hydrogen atom.
3 Hartree-Fock Theory, Matrix Manipulations
4 Mathematical Underpinnings, Dirac Notation, G03 Calculations Read SO, pp. 1-30.
5 Electronic Classroom Tutorial
6 Solution of Hartree-Fock Equations, Variational Principle, Mean Field Theory
7 Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction SO, pp. 108-122, 131-149.
8 Gaussian Basis Sets
9 Correlation, CI, MP Perturbation Theories SO, pp. 60-64, 320-326, 350-353; study graphs 375-376; skim SO chapter 4.
10 Density Functional Theory (DFT) - Introduction Read handout on DFT.

DFT paper 1: Hohenberg, P., and W. Kohn. "Inhomogeneous Electron Gas." Physical Review 136, no. 3B (9 November, 1964): B864-B871.

DFT paper 2: Kohn, W., and L. J. Sham. "Self-Consistent Equations Including Exchange and Correlation Effects." Physical Review 140, no. 4A – 15 (November 1965): A1133-A1138.
11 DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals
12 Coupled-Cluster Theories, QCISD, G1, G2 Skim SO, chapter 5.
13 G1, G2 (cont.), Comparison, NCSA Teams, Projects Read handouts

G2 Assessment: Curtiss, Larry A., Krishnan Raghavachari, Paul C. Redfern, and John A. Pople. "Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation." The Journal of Chemical Physics 106, no. 3 (15 January 1997): 1063-1079.

G3 Theory: Curtiss, Larry A., Krishnan Raghavachari, Paul C. Redfern, Vitaly Rassolov, and John A. Pople. "Gaussian-3 (G3) Theory for Molecules Containing First and Second-row Atoms." The Journal of Chemical Physics 109, no. 18 (8 November 1998): 7764-7776.
14 The Plane-wave Pseudopotential Method (PWPP)
15 PWPP (cont.), Introduction to Classical Molecular Dynamics (MD)
16 Car-Parrinello Molecular Dynamics - Method Original Car-Parrinello Paper: Car, R., and M. Parrinello. "Unified Approach for Molecular Dynamics and Density-Functional Theory." Physical Review Letter 55, no. 22–25 (November 1985): 2471-2474.
17 Running the Car-Parrinello Code Review molecular dynamics from lecture 15 and 16.
18 Car-Parrinello Molecular Dynamics - Applications
19 Embedding, Reaction Field Methods, Solvation, Combined QM/MM
20 Exploring Complex Free Energy Landscapes - Reactivity
21 Computing Reaction Rate Constants
22 Student Final Project Presentations I
23 Student Final Project Presentations II
24 Design of Selective, Sulfur Resistant, Oxidation Automotive Catalysts (Presented by Course Teaching Assistant)

Recommended Readings

Amazon logo Jensen, Frank. Introduction to Computational Chemistry. New York: John Wiley and Sons, 1998. ISBN: 9780471980858.

Amazon logo Hehre, Warren J., Leo Radom, Paul v.R. Schleyer, and J. A. Pople. Ab initio Molecular Orbital Theory. New York: John Wiley and Sons, 1986. ISBN: 9780471812418. [This is a classic text with a great amount of data, focussing on calculations performed with Gaussian.]

Amazon logo Parr, Robert G., and Weitao Yang. Density-Functional Theory of Atoms and Molecules. New York: Oxford University Press, 1989. ISBN: 9780195042795. [Classic book on density functional theory.]

Amazon logo Levine, Ira N. Quantum Chemistry. 5th ed. Upper Saddle River, NJ: Prentice Hall, 1999. ISBN: 9780136855125. [Introductory book on quantum mechanics with several good chapters on electronic structure calculations.]

Amazon logo Martin, Richard M. Electronic Structure: Basic Theory and Practical Methods. Cambridge, UK: Cambridge University Press, 2004. ISBN: 9780521782852. [Good recent book on electronic structure calculations from the physics standpoint, with a focus on density functional theory.]

Amazon logo Cohen-Tannoudji, Claude, Bernard Diu, and Franck Laloë. Quantum Mechanics. New York: John Wiley and Sons, 1977. ISBN: 9780471164326. [One of the many books on quantum mechanics.]

Amazon logo Hill, Terrell L. An Introduction to Statistical Thermodynamics. Reading, MA: Addison-Wesley Publishing Company, 1962. ASIN: B000NSP1SA. [Has basic statistical mechanical formulas used in Gaussian. A Dover edition is also available.]

Amazon logo McQuarrie, Donald A. Statistical Mechanics. New York: Harper Collins Publishers, Inc., 1976. ISBN: 9780060443665. [A more elaborate presentation than Hill's book.]

Amazon logo Ashcroft, Neil W., and N. David Mermin. Solid-State Physics. Fort Worth: Harcourt Brace College Publishers, 1987. ISBN: 9780030493461. [A classic text.]