%0 Journal Article %1 JCC:JCC5 %A Eschrig, H. %A Servedio, V. D. P. %D 1999 %I John Wiley & Sons, Inc. %J Journal of Computational Chemistry %K myown solid_state %N 1 %P 23--30 %R 10.1002/(SICI)1096-987X(19990115)20:1<23::AID-JCC5>3.0.CO;2-N %T Relativistic density functional approach to open shells %U http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<23::AID-JCC5>3.0.CO;2-N %V 20 %X A full application of relativistic spin-density functional theory in noncollinear treatment of the exchange and correlation field is given to open-shell atoms and ions of the carbon group. It is shown that the influence of noncollinearity is small as compared with self-interaction corrections. Unfortunately, the defect of the local spin-density approximation not to yield a source-free exchange and correlation field increases in noncollinear treatment. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 23–30, 1999

@article{JCC:JCC5, abstract = {A full application of relativistic spin-density functional theory in noncollinear treatment of the exchange and correlation field is given to open-shell atoms and ions of the carbon group. It is shown that the influence of noncollinearity is small as compared with self-interaction corrections. Unfortunately, the defect of the local spin-density approximation not to yield a source-free exchange and correlation field increases in noncollinear treatment. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 23–30, 1999}, added-at = {2017-08-17T14:36:48.000+0200}, author = {Eschrig, H. and Servedio, V. D. P.}, biburl = {https://www.bibsonomy.org/bibtex/228d80ee282c0edb646e6fe2a9e09ec24/vitelot}, description = {Relativistic density functional approach to open shells - Eschrig - 1999 - Journal of Computational Chemistry - Wiley Online Library}, doi = {10.1002/(SICI)1096-987X(19990115)20:1<23::AID-JCC5>3.0.CO;2-N}, interhash = {15743c85fdf8307607b855216c737e19}, intrahash = {28d80ee282c0edb646e6fe2a9e09ec24}, issn = {1096-987X}, journal = {Journal of Computational Chemistry}, keywords = {myown solid_state}, number = 1, pages = {23--30}, publisher = {John Wiley & Sons, Inc.}, timestamp = {2017-08-17T14:36:48.000+0200}, title = {Relativistic density functional approach to open shells}, url = {http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<23::AID-JCC5>3.0.CO;2-N}, volume = 20, year = 1999 }