Theory

7 Jan 2016 by waldo

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

7 Jan 2016 by waldo

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

7 Jan 2016 by waldo

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

14 Nov 2015 by waldo

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

9 Nov 2015 by waldo

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

15 Oct 2015 by waldo

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