• Publications
  • Influence
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
  • S. Grimme
  • Computer Science, Mathematics
  • J. Comput. Chem.
  • 30 November 2006
A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's power‐series ansatz from 1997Expand
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
TLDR
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. Expand
Effect of the damping function in dispersion corrected density functional theory
TLDR
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. Expand
Semiempirical hybrid density functional with perturbative second-order correlation.
  • S. Grimme
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 18 January 2006
TLDR
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. Expand
Accurate description of van der Waals complexes by density functional theory including empirical corrections
  • S. Grimme
  • Medicine, Computer Science
  • J. Comput. Chem.
  • 1 September 2004
TLDR
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. Expand
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
A simple modification of second-order Moller–Plesset perturbation theory (MP2) to improve the description of molecular ground state energies is proposed. The total MP2 correlation energy isExpand
Density functional theory with London dispersion corrections
Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitalsExpand
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.
  • L. Goerigk, S. Grimme
  • Physics, Medicine
  • Journal of chemical theory and computation
  • 8 February 2011
TLDR
An extended and improved version of the recently published database for general main group thermochemistry, kinetics, and noncovalent interactions is presented, and the PWPB95-D3 functional is recommended in general chemistry applications as the least basis set dependent and the best functional at the triple-ζ level. Expand
Supramolecular binding thermodynamics by dispersion-corrected density functional theory.
  • S. Grimme
  • Chemistry, Medicine
  • Chemistry
  • 6 August 2012
TLDR
The theoretical approach employs a (nondynamic) single-structure model, but computes the various energy terms accurately without any special empirical adjustments, and provides unprecedented accuracy for ΔG(a) values with errors of only 2 kcal mol(-1) on average. Expand
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z
TLDR
The accuracy of the method, called Geometry, Frequency, Noncovalent, eXtended TB (GFN-xTB), is extensively benchmarked for various systems in comparison with existing semiempirical approaches, and the method is applied to a few representative structural problems in chemistry. Expand
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