TY - JOUR
T1 - Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
AU - Zhang, Ying
AU - Xu, Xin
AU - Goddard, William A.
PY - 2009/3/31
Y1 - 2009/3/31
N2 - We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling-Levy coupling constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn-Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction barrier heights, and nonbond interactions of main group molecules. In addition, the accuracy remains nearly constant with system size.
AB - We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling-Levy coupling constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn-Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction barrier heights, and nonbond interactions of main group molecules. In addition, the accuracy remains nearly constant with system size.
U2 - 10.1073/pnas.0901093106
DO - 10.1073/pnas.0901093106
M3 - Article
C2 - 19276116
AN - SCOPUS:65249160651
SN - 0027-8424
VL - 106
SP - 4963
EP - 4968
JO - Proceedings of the National Academy of Sciences of the United States of America
JF - Proceedings of the National Academy of Sciences of the United States of America
IS - 13
ER -