(Q58228559)

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Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids

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title

Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids (English)

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main subject

density functional theory

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1

Francesc Illas

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author name string

Ibério de P. R. Moreira

series ordinal

2

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Josep Maria Bofill

series ordinal

3

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Michael Filatov

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4

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publication date

17 February 2006

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published in

Theoretical Chemistry Accounts

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volume

116

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issue

4-5

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page(s)

587-597

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cites work

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Formation of pyrene dimer radical cation in DNA reflecting DNA dynamics in the time range of 1 micros to 1 ms.

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Extent and limitations of density-functional theory in describing magnetic systems

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Quantum theory of cohesive properties of solids

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Self-Consistent Field Theory for Open Shells of Electronic Systems

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Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

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Inhomogeneous Electron Gas

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Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

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Self-Consistent Equations Including Exchange and Correlation Effects

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Time-dependent density-functional theory

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Steepest-descent determination of occupation numbers and energy minimization in the local-density approximation

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DFT description of the electronic structure and spectromagnetic properties of strongly correlated electronic systems: NiII, CuII and ZnII o-dioxolene complexes.

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Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound.

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Multiconfigurational Perturbation Theory: An Efficient Tool to Predict Magnetic Coupling Parameters in Biradicals, Molecular Complexes, and Ionic Insulators

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Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory.

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DOI

10.1007/S00214-006-0104-6

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(Q58228559)

Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids

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