Lec1 (2) - 10.675 LECTURE 1 RICK RAJTER 1. Today Motivation...

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10.675 LECTURE 1 RICK RAJTER 1. Today Motivation Course Overview 2. Misc Books. Jensen - DFT. Szabo Modern Quantum Chemistry. Grading. Homework 30%, Participation 20%, Final Project 50%. Check out Gaussian Site http://www.gaussian.com/ as well as CPMD http://www.cpmd.org/ for information on software we will be using in the course. 3. Intro Concepts Model electrons quantum mechanically (QM) while using classical mechanics (CM) for the nuclei. In today’s research, 50 atom QM simulations is the high end. Goal: Solve for nuclear/electron interactions. Option 1: Nuclei with an electron cloud in a cluster model isolated system. Option 2: Physics approach periodic structure in 3D. 4. Setup Born-Oppenheimer (BO) Approximation. .. Important! Also called the adiabatic approximation. Essentially, the nuclei are far heavier and less mobile than electrons. Thus, we can decouple the motions of the electrons from that of the nuclei and solve independently. Because of BO approximation, we treat nuclei as point charges of zero volume.
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This note was uploaded on 11/27/2011 for the course CHEMICAL E 20.410j taught by Professor Rogerd.kamm during the Spring '03 term at MIT.

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Lec1 (2) - 10.675 LECTURE 1 RICK RAJTER 1. Today Motivation...

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