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Density functional/Wannier function theory for systems of very many atoms

✍ Scribed by Walter Kohn

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
407 KB
Volume
208
Category
Article
ISSN
0009-2614

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✦ Synopsis

Conventional theoretical methods for calculating ground-state energies of multi-atom systems in general become impractical when the number of atoms, N., exceeds -IO', because the computing time rises with N:, where 2 < (Y< 3. Using so-called generalized Wannier functions in conjunction with density functional theory, we develop a procedure for the direct calculation of the GWFs (not requiring single particle eigenfunctions) whose computing time behaves as N.. The method allows the transfer of GWFs from one physical or chemical system to another.

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