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The Potential Energy Surface (PES)
the 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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Density Functional Theory
pollux.chem.umn.eduT, V are functions of the density, while the density is a function of three spatial coordinates. A function whose argument is itself a function is called a “functional”. T, V are density functionals. € T ueg [ρ(r)]= 3 10 (3π2)23∫ρ53(r)dr (4)
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