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Local response dispersion method: A density‐dependent dispersion correction for density functional theory
Author(s) -
Ikabata Yasuhiro,
Nakai Hiromi
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24786
Subject(s) - intermolecular force , density functional theory , dispersion (optics) , atom (system on chip) , london dispersion force , chemistry , statistical physics , physics , molecular physics , atomic physics , quantum mechanics , computational chemistry , molecule , van der waals force , computer science , embedded system
This review presents theoretical developments and benchmark studies of the local response dispersion (LRD) method. In this scheme, the dispersion correction energy is obtained as the sum of two‐center (atom–atom) and multicenter (atom‐atomic pair and atomic pair‐atomic pair) contributions, which are computed using the electron density and well‐established numerical quadrature. While two‐center interactions are sufficient to reproduce interaction energies at equilibrium geometries, multicenter interactions are important for obtaining the accurate asymptotic behavior. Wide assessments indicate that the LRD method with the long‐range corrected‐B88 exchange and one‐parameter progressive correlation functional is suitable to provide intermolecular interaction energies for various electronic states. In addition, the LRD method reduces errors not only in intermolecular interactions but also in reaction and conformational energies. © 2014 Wiley Periodicals, Inc.