Density Functional Theory
Unit analysis challenge: Satisfy yourself that 4/3 is the proper exponent on the density in order to compute an energy. What about ... Integration of the density: ... We want to avoid solving the Schrödinger equation.
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The Potential Energy Surface (PES)
pollux.chem.umn.eduthe surface is misleading if you think of the energy decreasing as you go downhill. Total energy (PE + KE) is conserved at a constant value. Again, this is something we’ll discuss later. • At T = 0 K (no KE), the rules of our universe say that our molecule will want to be at the lowest possible potential energy, i.e., at a minimum on the ...
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