Optimization of Gaussian basis sets for density-functional calculations
Dirk Porezag and Mark R. Pederson
Center for Computational Materials Science, Naval Research Laboratory, Washington, D.C. 20375
~Received 19 April 1999!
Abstract
We introduce a scheme for the optimization of Gaussian basis sets for use in density-functional calculations. It is applicable to both all-electron and pseudopotential methodologies. In contrast to earlier approaches, the number of primitive Gaussians ~exponents! used to define the basis functions is not fixed but adjusted, based on a total-energy criterion. Furthermore, all basis functions share the same set of exponents. The numerical results for the scaling of the shortest-range Gaussian exponent as a function of the nuclear charge are explained by analytical derivations. We have generated all-electron basis sets for H, B through F, Al, Si, Mn, and Cu. Our results show that they efficiently and accurately reproduce structural properties and binding energies for a variety of clusters and molecules for both local and gradient-corrected density functionals.
To download the article click on the following link:
https://www.researchgate.net/profile/Mark_Pederson3/publication/224908734_Optimization_of_Gaussian_basis_sets_for_density-functional_calculations/links/5a712433a6fdcc33daa9f275/Optimization-of-Gaussian-basis-sets-for-density-functional-calculations.pdf
Center for Computational Materials Science, Naval Research Laboratory, Washington, D.C. 20375
~Received 19 April 1999!
Abstract
We introduce a scheme for the optimization of Gaussian basis sets for use in density-functional calculations. It is applicable to both all-electron and pseudopotential methodologies. In contrast to earlier approaches, the number of primitive Gaussians ~exponents! used to define the basis functions is not fixed but adjusted, based on a total-energy criterion. Furthermore, all basis functions share the same set of exponents. The numerical results for the scaling of the shortest-range Gaussian exponent as a function of the nuclear charge are explained by analytical derivations. We have generated all-electron basis sets for H, B through F, Al, Si, Mn, and Cu. Our results show that they efficiently and accurately reproduce structural properties and binding energies for a variety of clusters and molecules for both local and gradient-corrected density functionals.
To download the article click on the following link:
https://www.researchgate.net/profile/Mark_Pederson3/publication/224908734_Optimization_of_Gaussian_basis_sets_for_density-functional_calculations/links/5a712433a6fdcc33daa9f275/Optimization-of-Gaussian-basis-sets-for-density-functional-calculations.pdf
No comments:
Post a Comment