Catalogue Search | MBRL
Search Results Heading
Explore the vast range of titles available.
MBRLSearchResults
-
DisciplineDiscipline
-
Is Peer ReviewedIs Peer Reviewed
-
Item TypeItem Type
-
SubjectSubject
-
YearFrom:-To:
-
More FiltersMore FiltersSourceLanguage
Done
Filters
Reset
1
result(s) for
"Heb, Xiao"
Sort by:
M06-SX screened-exchange density functional for chemistry and solid-state physics
2020
Screened-exchange hybrid density functionals are especially recommended for solid-state systems because they combine the advantages of hybrid functionals with the correct physics and lower computational cost associated with the attenuation of Hartree–Fock exchange at long range. We present a screenedexchange hybrid functional, M06-SX, that combines the functional form of the local revM06-L functional with a percentage of short-range nonlocal Hartree–Fock exchange. The M06-SX functional gives good results not only for a large set of training data but also for several databases quite different from the training data. The mean unsigned error (MUE) of the M06-SX functional is 2.85 kcal/mol for 418 atomic and molecular energies (AME418) in Minnesota Database 2019, which is better than all five other screened-exchange hybrid functionals tested in this work. The M06-SX functional also gives especially good results for semiconductor band gaps, molecular dissociation energies, noncovalent interactions, barrier heights, and electronic excitation energies excluding long-range charge transfer excitations. For the LC18 lattice constants database, the M06-SX functional gives an MUE of only 0.034 Å. Therefore, the M06-SX functional is well suited for studying molecular chemistry as well as solid-state physics.
Journal Article