Computational Quantum Mechanics of Molecular and Extended Systems

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

lec #: 2 · TOPICS: Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory · readings: Review quantum mechanics, Solution of hydrogen atom.

lec #: 4 · TOPICS: Mathematical Underpinnings, Dirac Notation, G03 Calculations · readings: Read SO, pp. 1-30.

lec #: 7 · TOPICS: Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction · readings: SO, pp. 108-122, 131-149.

lec #: 9 · TOPICS: Correlation, CI, MP Perturbation Theories · readings: SO, pp. 60-64, 320-326, 350-353; study graphs 375-376; skim SO chapter 4.

lec #: 10 · TOPICS: Density Functional Theory (DFT) - Introduction · readings: 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.

lec #: 12 · TOPICS: Coupled-Cluster Theories, QCISD, G1, G2 · readings: Skim SO, chapter 5.

lec #: 13 · TOPICS: G1, G2 (cont.), Comparison, NCSA Teams, Projects · readings: 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.

lec #: 16 · TOPICS: Car-Parrinello Molecular Dynamics - Method · readings: 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.

lec #: 17 · TOPICS: Running the Car-Parrinello Code · readings: Review molecular dynamics from lecture 15 and 16.

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

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.]

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.]

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.]

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.]

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.]

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.]

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

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

There is no suitable textbook for this course. The best one still seems to be Modern Quantum Chemistry by Szabo and Ostlund, which is “required” for the course. Introduction to Quantum Chemistry by Frank Jensen has similar material, but also includes a discussion of density functional theory and has a useful chapter, 12 “Transition State Theory and Statistical Mechanics.” It also has helpful descriptions of many of the methods that Gaussian uses. It is “recommended” for the course. Finally, see the References document for other helpful books.