Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Perdew, John P.; Chevary, J. A.; Vosko, S. H.; Jackson, Koblar Alan; Pederson, Mark R.; Singh, David J.; Fiolhais, Carlos

doi:10.1103/physrevb.48.4978.2

Cited by 3,446 publications

(1,043 citation statements)

References 0 publications

Supporting

Mentioning

1,009

Contrasting

Unclassified

Order By: Relevance

“…In the KSCED GGA calculations, the Perdew-Wang (PW91) 17,18 exchange-correlation functional is used, whereas the nonadditive kinetic energy bifunctional T s nad [F A ,F B ] is approximated according to the formula: …”

Section: The Subsystem Formulation Of Density Functionalmentioning

confidence: 99%

“…In our choice for GGA functionals, motivated by their properties, the nonadditive kinetic energy is approximated using such a GGA functional, which leads to the best associated functional derivative in the case of weakly overlapping pairs of electron densities. 11 As far as the exchange-correlation component is concerned, the chosen approximation is the functional of Perdew and Wang, 17,18 which has the most similar analytic form to the one for the kinetic energy part and satisfies the Lieb-Oxford condition. 19 It is worthwhile to recall that in the original applications of the subsystem formulation of density functional theory to ionic solids, the subsystems corresponded to atoms and the LDA functionals were used together with additional approximations on the symmetry and localization of orbitals for each subsystem.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory

Dułak

Kaminski

Wesołowski

2007

J. Chem. Theory Comput.

View full text Add to dashboard Cite

Abstract:The subsystem formulation of density functional theory is used to obtain equilibrium geometries and interaction energies for a representative set of noncovalently bound intermolecular complexes. The results are compared with literature benchmark data. The range of applicability of two considered approximations to the exchange-correlation-and nonadditive kinetic energy components of the total energy is determined. Local density approximation, which does not involve any empirical parameters, leads to excellent intermolecular equilibrium distances for hydrogen-bonded complexes (maximal error 0.13 Å for NH 3 -NH 3 ). It is a method of choice for a wide class of weak intermolecular complexes including also dipole-bound and the ones formed by rare gas atoms or saturated hydrocarbons. The range of applicability of the chosen generalized gradient approximation, which was shown in our previous works to lead to good interaction energies in such complexes, where π-electrons are involved in the interaction, remains limited to this group because it improves neither binding energies nor equilibrium geometries in the wide class of complexes for which local density approximation is adequate. An efficient energy minimization procedure, in which optimization of the geometry and the electron density of each subsystem is made simultaneously, is proposed and tested.

show abstract

Section: The Subsystem Formulation Of Density Functionalmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory

Dułak

Kaminski

Wesołowski

2007

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

“…Note that the above approximate functionals do not rely on any empirical data. In the KSCED GGA calculations, the Perdew-Wang (PW91) [17,18] exchange-correlation functional is used whereas the nonadditive kinetic energy bi-functional T nad s r A ; r B ½ is approximated according to the formula: T nad was shown to provide a good approximation to the non-additive kinetic energy functional and potential in the case of weakly overlapping densities [20].…”

Section: Computational Detailsmentioning

confidence: 99%

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory

Dułak

Wesołowski

2007

J Mol Model

View full text Add to dashboard Cite

Interaction energies for a representative sample of 39 intermolecular complexes are calculated using two computational approaches based on the subsystem formulation of density functional theory introduced by Cortona (Phys. Rev. B 44:8454, 1991), adopted for studies of intermolecular complexes (Wesolowski and Weber in Chem. Phys. Lett. 248:71, 1996). The energy components (exchange-correlation and non-additive kinetic) expressed as explicit density functionals are approximated by means of gradient-free-(local density approximation) of gradientdependent-(generalized gradient approximation) approximations. The sample of the considered intermolecular complexes was used previously by Zhao and Truhlar to compare the interaction energies derived using various methods based on the Kohn-Sham equations with highlevel quantum chemistry results considered as the reference. It stretches from rare gas dimers up to strong hydrogen bonds. Our results indicate that the subsystem-based methods provide an interesting alternative to that based on the Kohn-Sham equations. Local density approximation, which is the simplest approximation for the relevant density functionals and which does not rely on any empirical data, leads to a computational approach comparing favorably with more than twenty methods based on the Kohn-Sham equations including the ones, which use extensively empirical parameterizations. For various types of nonbonding interactions, the strengths and weaknesses of gradient-free and gradient-dependent approximations to exchange-correlation and non-additive kinetic energy density functionals are discussed in detail.

show abstract

“…A vacuum interval of ~10 Å was set normal to the surface in order to exclude the artificial interactions between neighboring images. All calculations in periodic boundary conditions were performed using OpenMX program package using pseudoatomic orbitals and norm-conserving Vanderbilt pseudopotentials [33] within the GGA-PBE formalism [34,35]. The maximum force acting on atoms less than 0.01 eV/Å was used as the stopping criterion for geometry optimization.…”

Section: Iron-supported Ir(acac)(co)2 Decompositionmentioning

confidence: 99%

Mechanism of dicarbonyl(2,4-pentanedionato)iridium(I) decomposition on iron surface and in gas phase: Complex experimental and theoretical study

Kovaleva

Кузубов

Vikulova

et al. 2017

Journal of Molecular Structure

View full text Add to dashboard Cite

The mechanism of thermal destruction of Ir(acac)(CO)2 as one of the most important MOCVD precursors for Ir coatings deposition was proposed on the footing of the in situ mass spectrometry analysis and quantum chemical modeling.Calculated structural parameters and vibrational spectra of Ir(acac)(CO)2 molecule were found to be in a fairly good agreement with the experimental data.Ir(acac)(CO)2 was found to unlikely decompose in the gaseous phase while its adsorption onto the iron surface leads to major structural distortions easing the bond cleavage, molecule decomposition with subsequent formation of iridium films.

show abstract

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Cited by 3,446 publications

References 0 publications

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory

Mechanism of dicarbonyl(2,4-pentanedionato)iridium(I) decomposition on iron surface and in gas phase: Complex experimental and theoretical study

Contact Info

Product

Resources

About