Abstract
Abstract
Highlights
For 55 years, density functional theory (DFT), founded by the fundamental Hohenberg–Kohn (HK) theorem[1] and the practical Kohn–Sham (KS) equation,[2] has flourished, due to advances in computation methods and applications to materials properties
There was the dichotomy of the former looking for a reliable effective potential for the single electron and the latter being limited to the jellium extended somewhat to simple metals
If the local density approximation (LDA) gap is raised by the calculated discontinuity Δxc, the energies at symmetry points of the Brillouin zone are quite similar to the LDA ones
Summary
A quantum hindsight on density functional theory for computation of materials properties. The logical procedure of computing electronic properties is to go from the potential to the electron distribution. This enables practical computation of the material properties ranging from atoms and molecules to solids. This method has blossomed due to the effort of numerous people. Quantum quirkiness allows this switch, but dictates that it is only one slice in the tomography of the quantum state The author shares his experience in the development from this slice, but hews close to the powerful concept of switching the landscape with the population
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