# Simple tests for density functional methods

@article{Csonka1997SimpleTF, title={Simple tests for density functional methods}, author={G{\'a}bor I. Csonka and Nam Anh Nguyen and Istv{\'a}n Kolossv{\'a}ry}, journal={Journal of Computational Chemistry}, year={1997}, volume={18} }

The performance of the currently used generalized gradient approximation density functionals is analyzed using several simple, yet critical requirements. We analyze the effects of the self‐interaction error, the inclusion of the exact exchange, and the parameter settings used in the popular three‐parameter hybrid density functionals. The results show that the elimination of the self‐interaction error from the current density functionals lead to very poor results for H2. The inclusion of the…

## 16 Citations

### Electron correlation and the self-interaction error of density functional theory

- Chemistry
- 2002

The self-interaction error (SIE) of commonly used DFT functionals has been systematically investigated by comparing the electron density distribution ρ(r) generated by self-interaction corrected DFT…

### Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals.

- ChemistryThe Journal of chemical physics
- 2004

This is the first systematic study of the effect of SIC on thermochemical properties and found that self-interaction-correction (SIC) improves agreement with experiment only for the LSDA functional, while all other functionals show worse performance upon introducing SIC.

### Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations.

- PhysicsJournal of chemical theory and computation
- 2017

A molecular test set with chemically relevant densities is constructed and the performance of several density functional approximations including the less-investigated double hybrids are analyzed, seeking for a rationale behind the global hybrid or double hybrid methods from the density's point of view.

### Density functional theory is straying from the path toward the exact functional

- ChemistryScience
- 2017

The energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals, were found to become closer to the exact ones until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.

### Parametrization of the Becke3‐LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques

- ChemistryJ. Comput. Chem.
- 2001

Results show that, at least in diatomic molecules, it is possible to obtain a set of parameters that reproduces almost exactly the QCISD electron density.

### Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals

- Chemistry
- 2004

The dissociation behavior as well as the equilibrium properties of radical cations with three-electron bonds, namely He2+˙, N2H6+˙, O2H4+˙, F2H2+˙, and Ne2+˙ are investigated using standard and…

### DRIVING OUT THE SELF-INTERACTION ERROR

- Physics
- 1998

Simple density functional [1–4] for the exchange-correlation energy typically work well for many-electron systems, but fail to be exact for one-electron systems. This lecture reviews the…

### Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.

- Computer ScienceThe Journal of chemical physics
- 2005

It is argued for the theoretical and practical importance of recovering the correct uniform density limit, which many semiempirical functionals fail to do.

### Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions

- Chemistry
- 2002

A series of eleven gas-phase chemical reactions have been examined to assess the dependence of transition state geometries and energy barriers, as well as energy differences between reactants and…

### Minimal Active Space for Diradicals Using Multistate Density Functional Theory

- Chemistry, PhysicsMolecules
- 2022

This work explores the electronic structure as well as the reactivity of singlet diradicals, making use of multistate density functional theory (MSDFT). In particular, we show that a minimal active…

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