Tackling strong correlation: Spin-flip method and its applications to single molecular magnets
DIPC Seminars
- Speaker
-
Anna I. Krylov, University of Southern California
- When
-
2018/10/26
14:00 - Place
- Donostia International Physics Center
- Add to calendar
- iCal
Strong correlation, which emerges due to electronic near-degeneracies such as
small HOMO-LUMO gaps, is notoriously difficult to describe by electronic
structure methods. Spin-flip (SF) family of methods offers a practical
solution to this problem by utilizing a well-behaved high-spin reference
state, which can be well described by a single Slater determinant, and
treating multi-configurational low-spin states as excited states involving
spin-flip. SF ansatz can be combined with a variety of ab initio methods,
ranging from configuration interaction and coupled-cluster methods to Kohn-
Sham density functional theory. It has been used to model electronic structure
of di- and tr-radicals, singlet fission systems, as well as single-molecule
magnets (SMMs). This lecture will describe the SF approach and illustrate its
utility by using di- and tri-nuclear copper SMMs, which are of potential
interest for quantum information science.
1\. A.I. Krylov, The Spin-Flip Equation-of-Motion Coupled-Cluster Electronic
Structure Method for a Description of Excited States, Bond-Breaking,
Diradicals, and Triradicals, Acc. Chem. Res. 39 83-91 (2006).
2\. Y.A. Bernard, Y. Shao, and A.I. Krylov, General Formulation of Spin-Flip
Time Dependent Density Functional Theory Using Non-Collinear Kernels: Theory,
Implementation, and Benchmarks, J. Chem. Phys. 136 204103 (2012).
3\. N. Orms and A.I. Krylov, Singlet-Triplet Energy Gaps and the Degree of
Diradical Character in Binuclear Copper Molecular Magnets Characterized by
Spin-Flip Density Functional Theory, Phys. Chem. Chem. Phys. 20 13095-13662
(2018).
4\. N.J. Mayhall and M. Head-Gordon, Computational quantum chemistry for
multiple-site Heisenberg spin couplings made simple: Still only one spin-flip
required, J. Phys. Chem. Lett. 6, 1982 (2015).
Host: David Casanova