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Exchange coupling in transition-metal complexes via density-functional theory: comparison and reliability of different basis set approaches.
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TLDR
A comparison of the exchange coupling constants and spin distributions shows that both the plane-wave and the numerical basis set approaches are accurate and reliable alternatives to the more established Gaussian basis functions.Abstract:
Theoretical methods based on density-functional theory with Gaussian, plane waves, and numerical basis sets were employed to evaluate the exchange coupling constants in transition-metal complexes. In the case of the numerical basis set, the effect of different computational parameters was tested. We analyzed whether and how the use of pseudopotentials affects the calculation of the exchange coupling constants. For the three different basis sets, a comparison of the exchange coupling constants and spin distributions shows that both the plane-wave and the numerical basis set approaches are accurate and reliable alternatives to the more established Gaussian basis functions.read more
Citations
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About the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error.
TL;DR: The effect of the correction of the self-interaction error on the calculation of exchange coupling constants with methods based on density-functional theory has been tested and the influence of the basis set and of the use of pseudopotentials on the calculated J values has been evaluated.
Journal ArticleDOI
Can large magnetic anisotropy and high spin really coexist
TL;DR: In this article, the interplay of the magnetic anisotropy and magnetic exchange interaction of two Mn6 complexes is discussed and it is shown that large magnetic aisotropic anisotropic is not favored by a high spin state of the ground state.
Journal ArticleDOI
Comparative assessment of density functional methods for 3d transition-metal chemistry.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The newly developed M05 functional gives the overall best performance for all 18 data in the assessment, and it has a mean unsigned error 55% lower than the popular B3LYP functional.
Journal ArticleDOI
Theoretical study of exchange coupling in 3d-Gd complexes: large magnetocaloric effect systems.
TL;DR: The analysis of the atomic and orbital spin populations reveals that the presence of spin density in the Gd 5d orbital is mainly due to a spin polarization effect, while a delocalization mechanism from the 3d orbitals of the transition metal can be ruled out.
Journal ArticleDOI
Energetics of atomic scale structure changes in graphene
TL;DR: In this article, recent studies devoted to atomic scale reactions during thermally activated and irradiation-induced processes in graphene are reviewed and the formation energies of vacancies, adatoms and topological defects are discussed.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Efficient pseudopotentials for plane-wave calculations
TL;DR: It is found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements.