scholarly journals Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory

2018 ◽  
Vol 57 (20) ◽  
pp. 12769-12776 ◽  
Author(s):  
Grégoire David ◽  
Frank Wennmohs ◽  
Frank Neese ◽  
Nicolas Ferré
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Broken Symmetry ◽  
Magnetic Exchange ◽  
Functional Theory

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 Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

2014 ◽  
Vol 10 (9) ◽  
pp. 3871-3884 ◽  
Author(s):  
Patrick G. Blachly ◽  
Gregory M. Sandala ◽  
Debra Ann Giammona ◽  
Tiqing Liu ◽  
Donald Bashford ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Broken Symmetry ◽  
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.

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