MIT OpenCourseWare

Browse materialsMIT 10.675J · Fall 2004

Computational Quantum Mechanics of Molecular and Extended Systems

Subjects: Chemistry · Engineering · Quantum Mechanics · Science

Art: Demachy, Jacques-François, 1728-1803, L'art du Distillateur d'Eaux-Fortes, &c., 1775 · Public domain

Instructor: Prof. Bernhardt Trout
Term: Fall 2004
Level: Graduate
What's inside: 1 lecture note · 1 reading · 38 other files · 5 web pages
Materials open: MIT OCW

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About this course

Source: MIT OpenCourseWare 10.675J Computational Quantum Mechanics of Molecular and Extended Systems, Fall 2004, Prof. Bernhardt Trout — original course page on ocw.mit.edu ↗. License: CC BY-NC-SA 4.0. Study order: MIT's own listing order, section by section. Taken from MIT's published course files, downloaded from ocw.mit.edu on September 23, 2026. How RedLectern is built.

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Has MIT solutions 5 files in this course are named by MIT as solutions.

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Prerequisites are not listed here. Check MIT's own syllabus for this course.

How this course was organized

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A lecture sequence of 24 items is confirmed. Assignment and exam materials exist too, but MIT's own order for them could not be verified, so they're shown as materials below rather than a sequence.

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Materials by section

Grouped by section, as MIT organized them. Not sequenced or ordered.

Lecture Notes

20 files

Assignments

14 files

Tools

Class notes on Basics of Running G03 on a PCPDF Download

Other materials from this course

MIT OpenCourseWare, Prof. Bernhardt Trout, 10.675J Computational Quantum Mechanics of Molecular and Extended Systems, Fall 2004.

License: CC BY-NC-SA 4.0 · Edition: Fall 2004 · Open the original course on OCW ↗

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Computational Quantum Mechanics of Molecular and Extended Systems

Before you start

What's here, and what isn't

Not included here

Materials by section

Lecture Notes

Assignments

Tools

Other materials from this course

Lecture 1: Introduction, Textbook and Notes, Many Body Schrödinger Equation, Density Functional Theory, Examples and Inspiration

Lecture 2: Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory

Lecture 3: Hartree-Fock Theory, Matrix Manipulations

Lecture 4: Mathematical Underpinnings, Dirac Notation, G03 Calculations

Lecture 5: Electronic Classroom Tutorial

Lecture 6: Solution of Hartree-Fock Equations, Variational Principle, Mean Field Theory

Lecture 7: Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction

Lecture 8: Gaussian Basis Sets

Lecture 9: Correlation, CI, MP Perturbation Theories

Lecture 10: Density Functional Theory (DFT) - Introduction

Lecture 11: DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals

Lecture 12: Coupled-Cluster Theories, QCISD, G1, G2

Lecture 13: G1, G2 (cont.), Comparison, NCSA Teams, Projects

Lecture 14: The Plane-wave Pseudopotential Method (PWPP)

Lecture 15: PWPP (cont.), Introduction to Classical Molecular Dynamics (MD)

Lecture 16: Car-Parrinello Molecular Dynamics - Method

Lecture 17: Running the Car-Parrinello Code

Lecture 18: Car-Parrinello Molecular Dynamics - Applications

Lecture 19: Embedding, Reaction Field Methods, Solvation, Combined QM/MM

Lecture 20: Exploring Complex Free Energy Landscapes - Reactivity

Lecture 21: Computing Reaction Rate Constants

Lecture 22: Student Final Project Presentations I

Lecture 23: Student Final Project Presentations II

Lecture 24: Design of Selective, Sulfur Resistant, Oxidation Automotive Catalysts (Presented by Course Teaching Assistant)