14. Wavefunctions in density functional theory are approximated by a summation of plane waves. A typical plane wave cutoff (i.e. the highest energy planewave used in the approximation) is on the order of about 20 Hartrees. (a) Compare the wavelength of the highest-energy planewave to the length scale of typical interatomic distances. (b) Interpret your answer to (a) and explain briefly how the sum of plane waves is able to produce an
14. Wavefunctions in density functional theory are approximated by a summation of plane waves. A typical plane wave cutoff (i.e. the highest energy planewave used in the approximation) is on the order of about 20 Hartrees. (a) Compare the wavelength of the highest-energy planewave to the length scale of typical interatomic distances. (b) Interpret your answer to (a) and explain briefly how the sum of plane waves is able to produce an
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Transcribed Image Text:14. Wavefunctions in density functional theory are approximated by a summation of plane waves. A
typical plane wave cutoff (i.e. the highest energy planewave used in the approximation) is on the
order of about 20 Hartrees.
(a) Compare the wavelength of the highest-energy planewave to the length scale of typical
interatomic distances.
(b) Interpret your answer to (a) and explain briefly how the sum of plane waves is able to produce an
approximation of the wavefunction.
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