This tutorial will provide an overview of electronic structure calculations from a chemist's perspective. This will include a review of the basic electronic structure theories: Hartree-Fock and beyond, density functional theories and semiempirical theories; the atomic orbital basis sets used to represent the wavefunction; and properties that can be obtained from solutions to the Schrodinger equation. Much of the discussion will center on quantum chemistry methods that use Gaussian orbital basis functions to determine molecular orbitals, equilibrium geometries and the thermochemical properties of small molecules. We will also consider extensions relevant to molecular electronics.
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Northwestern University, Evanston, IL
- molecular electronics
- thermal transport