S
Stefan Grimme
Researcher at University of Bonn
Publications - 740
Citations - 135782
Stefan Grimme is an academic researcher from University of Bonn. The author has contributed to research in topics: Density functional theory & Frustrated Lewis pair. The author has an hindex of 113, co-authored 680 publications receiving 105087 citations. Previous affiliations of Stefan Grimme include Academy of Sciences of the Czech Republic & Budapest University of Technology and Economics.
Papers
More filters
Journal ArticleDOI
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
Journal ArticleDOI
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
Effect of the damping function in dispersion corrected density functional theory
TL;DR: It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results and BJ‐damping seems to provide a physically correct short‐range behavior of correlation/dispersion even with unmodified standard functionals.
Journal ArticleDOI
Accurate description of van der Waals complexes by density functional theory including empirical corrections
TL;DR: The DFT‐D‐BLYP model seems to be even superior to standard MP2 treatments that systematically overbind, and the approach is suggested as a practical tool to describe the properties of many important van der Waals systems in chemistry.
Journal ArticleDOI
Semiempirical hybrid density functional with perturbative second-order correlation
TL;DR: The uniformity with which B2-PLYP improves for a wide range of chemical systems emphasizes the need of (virtual) orbital-dependent terms that describe nonlocal electron correlation in accurate exchange-correlation functionals.