# A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory

@article{Liu2009AUD, title={A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory}, author={Yi Liu and William A. Goddard}, journal={Materials Transactions}, year={2009}, volume={50}, pages={1664-1670} }

A damped London dispersion interaction is generally adopted in empirical dispersion corrections on density functional theory (DFT), where dispersion parameters are determined empirically to reproduce correct dispersive interactions after assuming a damping function. The key to a successful dispersion correction is choosing an appropriate damping function. In this work we propose a single universal damping function that can represent several damping functions used in literatures with a few…

## 33 Citations

A soft damping function for dispersion corrections with less overfitting.

- Computer ScienceThe Journal of chemical physics
- 2016

This paper presents a damping function called linear soft damping (lsd) that suffers less from this overfitting problem, and damps the asymptotic curve more softly than existing damping functions, attempting to minimize the usual overcorrection.

Effect of the damping function in dispersion corrected density functional theory

- ChemistryJ. Comput. Chem.
- 2011

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.

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction.

- ChemistryJournal of chemical theory and computation
- 2011

dDsC, presented herein, is constructed from dispersion coefficients computed on the basis of a generalized gradient approximation to Becke and Johnson's exchange-hole dipole moment formalism, making the approach especially valuable for modeling redox reactions and charged species in general.

Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching.

- PhysicsThe Journal of chemical physics
- 2013

This work exploited the force matching algorithm to fit the interaction forces obtained with dispersion corrected density functional theory based molecular dynamics simulations, and found that the standard Lennard-Jones interaction potentials poorly reproduce the attractive character of dispersion forces.

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

- ChemistryThe Journal of chemical physics
- 2010

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.

Density functional theory with London dispersion corrections

- Chemistry
- 2011

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 orbitals…

Reformulation of the D3(Becke-Johnson) Dispersion Correction without Resorting to Higher than C₆ Dispersion Coefficients.

- PhysicsJournal of chemical theory and computation
- 2015

A reformulated version of Grimme's most recent DFT dispersion correction with Becke-Johnson damping (DFT-D3(BJ)) is presented, which only depends on C6 dispersion coefficients. The role of the higher…

A DFT-D study of structural and energetic properties of TiO2 modifications.

- Chemistry, Materials ScienceJournal of physics. Condensed matter : an Institute of Physics journal
- 2012

London dispersion is a prominent force that should not be neglected when energies and structures are computed with DFT, and the influence of dispersion interactions on the relaxation of the TiO(2)(110) surface is investigated.

Multipole effects in atom-surface interactions: A theoretical study with an application to He-α-quartz

- Physics
- 2010

We address some practically important and experimentally relevant questions concerning atom-surface interactions. For example, the quadrupole interaction of an atom with a dielectric macroscopic…

A fast charge‐Dependent atom‐pairwise dispersion correction for DFTB3

- Chemistry
- 2015

Organic electronic materials remarkably illustrate the importance of the "weak" dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work…

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