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Description

A wave function is a mathematical tool used in quantum mechanics. It is a function typically of space or momentum or spin and possibly of time that returns the probability amplitude of a position or momentum for a subatomic particle. Mathematically, it is a function from a space that maps the possible states of the system into the complex numbers. The laws of quantum mechanics (the Schrödinger equation) describe how the wave function evolves over time.

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Teaching Materials (1-2 of 2)

  1. Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

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    Teaching Materials | 15 May 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond the mean field approximation. We describe briefly the Slater-Jastrow expansion of the wavefunction, and...

  2. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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    Teaching Materials | 13 Feb 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...