Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

By Frank Neese. 2004

395 citations recorded by the source corpus.

Subfields: Biophysics, Electronic, Optical and Magnetic Materials, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/0474d53f7c9d8dfa6be15b18edaac38ddf071811

How researchers see this paper

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In Biophysics

1. Dimitrios A. Pantazis
2. M. Orio
3. Frank Neese
4. P. Ring
5. D. Vretenar
6. Tamara Niksic

In Electronic, Optical and Magnetic Materials

1. Dimitrios A. Pantazis
2. M. Orio
3. Frank Neese

In Spectroscopy

1. Dimitrios A. Pantazis
2. M. Orio
3. Frank Neese
4. D. Vretenar
5. P. Ring
6. Tamara Niksic

Citations in the corpus

• Density functional theory (2009, methodology): “It is worth emphasizing that the BS method provides excellent electron densities owing to the variational adjustment of the ionic and neutral components of the wavefunction (Neese 2004).”