The Schrödinger Equation

7 Jan 2016 by

Quantum mechanics explains how entities like electrons have both particle-like and wave-like characteristics. The Schrödinger...

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The Forms of DFT Functionals

7 Jan 2016 by

The approximate functionals employed by current DFT methods partition the electronic energy into several terms: where ET is the...

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Full vs. Limited Configuration...

7 Jan 2016 by

Configuration Interaction (CI) methods begin by noting that the exact wavefunction Ψ cannot be expressed as a single determinant,...

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Møller-Plesset Perturba...

14 Nov 2015 by

This page gives a more detailed overview of Møller-Plesset perturbation theory than space allowed in the third edition of Exploring...

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The Born-Oppenheimer Approxima...

9 Nov 2015 by

The Born-Oppenheimer approximation is the first of several approximations used to simplify the solution of the Schrödinger...

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Theory

15 Oct 2015 by

The following additional discussions of topics from the “Theoretical Background” chapter are available (with the page...

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