TY - JOUR
T1 - Pair-wise and many-body dispersive interactions coupled to an optimally tuned range-separated hybrid functional
AU - Agrawal, Piyush
AU - Tkatchenko, Alexandre
AU - Kronik, Leeor
N1 - European Research Council; Lise Meitner Center for Computational ChemistryThis work was supported by the European Research Council and the Lise Meitner Center for Computational Chemistry.
PY - 2013/8/13
Y1 - 2013/8/13
N2 - We propose a nonempirical, pair-wise or many-body dispersion-corrected, optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers.
AB - We propose a nonempirical, pair-wise or many-body dispersion-corrected, optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers.
UR - http://www.scopus.com/inward/record.url?scp=84882432931&partnerID=8YFLogxK
U2 - https://doi.org/10.1021/ct400446t
DO - https://doi.org/10.1021/ct400446t
M3 - مقالة
SN - 1549-9618
VL - 9
SP - 3473
EP - 3478
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 8
ER -