𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Simple tests for density functional methods

✍ Scribed by Csonka, G�bor I.; Nguyen, Nam Anh; Kolossv�ry, Istv�n

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
274 KB
Volume
18
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

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 threeparameter 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 H . The inclusion of the exact exchange does not significantly 2 influence the self-interaction corrected results. The variation of the A, B, and C parameters of a hybrid DFT method influences the H-H equilibrium bond length through a very simple linear equation, and it is possible to reproduce the experimental H-H distance with appropriate selection of these parameters, although an infinite number of solutions exists. Similar results were obtained for the total energy and the electron density along the internuclear axis. The analysis of the exact KS potential at the bond critical point of the dissociating H 2 molecule shows that, for this property, the second order Moller᎐Plesset perturbation theory yields a better potential than the density functionals studied in this article.

📜 SIMILAR VOLUMES

Multigrid methods in density functional
Multigrid methods in density functional theory
✍ Thomas L. Beck; Karthik A. Iyer; Michael P. Merrick 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 151 KB 👁 1 views

A multigrid method for real-space solution of the Kohn᎐Sham equations is presented. By using this multiscale approach, the problem of critical slowing down typical of iterative real-space solvers is overcome. The method scales linearly in computer time with the number of electrons if the orbitals ar

Suitability of density functional method
Suitability of density functional methods for calculation of electrostatic properties
✍ Soliva, Robert; Orozco, Modesto; Luque, F. Javier 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 234 KB 👁 2 views

A systematic analysis was performed on the suitability of the Ž . molecular electrostatic potential MEP and MEP-derived properties determined Ž . by means of density functional DFT methods. Attention was paid to the Ž . electrostatic potential ESP derived charges, the ESP and exact quantum mechanica

Comparison ofab initio and density funct
Comparison ofab initio and density functional methods for vibrational analysis of TeCl4
✍ Kov�cs, Attila; Csonka, G�bor I.; Keser?, Gy�rgy M. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 225 KB 👁 1 views

Vibrational analysis of tellurium tetrachloride, TeCl , was 4 Ž . performed with Hartree᎐Fock HF , MP2, and generalized gradient Ž . approximation density functional theory DFT methods supplemented with Ž . polarized double-zeta split valence DZVP basis sets and relativistic effective Ž . core poten

Description of correlated densities for
Description of correlated densities for few-electron atoms by simple functional forms
✍ I. Porras; F. Arias De Saavedra 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 232 KB 👁 1 views

Simple analytical functional forms for the electron density of two-and Ž . three-electron atoms which reproduce fairly the correlated exact values are presented. Ž . The procedure is based on the fitting of an auxiliary f r function which has adequate properties for this purpose and can be extended

Density functional theory for triplet su
Density functional theory for triplet superconductors
✍ K. Capelle; E. K. U. Gross 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 155 KB 👁 1 views

The density functional theory of superconductivity is extended to triplet superconductors and superfluid helium 3. We prove a Hohenberg᎐Kohn-type theorem for these systems and derive effective single-particle equations. The latter include exchange and correlations in a formally exact way and allow t