Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals

2021 ◽  
Vol 125 (11) ◽  
pp. 6176-6188
Author(s):  
Anja Massolle ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Exchange ◽  
Functional Theory

Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

2019 ◽  
Vol 21 (19) ◽  
pp. 9769-9778 ◽  
Author(s):  
Philipp P. Hallmen ◽  
Hans-Joachim Werner ◽  
Daniel Kats ◽  
Samuel Lenz ◽  
Guntram Rauhut ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Lanthanide Complexes ◽  
Density Functional ◽  
Lanthanide Ions ◽  
Dynamical Correlation ◽  
Magnetic Exchange ◽  
Functional Theory

We present an efficient ab initio methodology to calculate magnetic exchange between lanthanide ions beyond density functional theory including dynamical correlation.

Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings

2020 ◽  
Vol 224 ◽  
pp. 201-226
Author(s):  
Anja Massolle ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Broken Symmetry ◽  
Easy Access ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Spin Densities

Subsystem DFT allows easy access to spin densities for arbitrary broken-symmetry states of radical aggregates.

scholarly journals Accuracy of density functional theory methods for the calculation of magnetic exchange couplings in binuclear iron(III) complexes

Polyhedron ◽  
2020 ◽  
Vol 176 ◽  
pp. 114194
Author(s):  
Rajendra P. Joshi ◽  
Jordan J. Phillips ◽  
Kylie J. Mitchell ◽  
George Christou ◽  
Koblar A. Jackson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Binuclear Iron
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