Psi-k Highlight of the Week

Our article “Simplified DFT methods for consistent structures and energies of large systems” has appeared as Psi-k Scientific Highlight of the month.
While many-body electronic structure methods become affordable for single-point energies, we see DFT as an irreplaceable tool for (i) the routine calculation of structures and properties of systems with medium size (~100 atoms) and (ii) the electronic structure description of increasingly large systems (>1000 atoms). We presented a set of low-cost, simplified DFT methods developed by us and other groups. Substantial speed-ups of one to three orders of magnitude can be achieved while keeping the good DFT accuracy. This hierarchy of methods is well suited for the every-day calculation on systems of modest to large size and we expect a significant impact on the crystal structure prediction algorithms and on large scale material screenings in general.

Psi-k newsletter:
See the original article: J. Phys. Condens. Matter 30, 213001 (2018)
Blog posts: HF-3c, PBEh-3c, HSE-3c, and B97-3c

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