Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

2013 ◽  
Vol 15 (1) ◽  
pp. 358-366 ◽  
Author(s):  
Franziska Bell ◽  
Paul M. Zimmerman ◽  
David Casanova ◽  
Matthew Goldey ◽  
Martin Head-Gordon
Keyword(s):  
Arbitrary Number ◽  
Active Space ◽  
Spin Flip ◽  
Spin Flips

Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons

2012 ◽  
Vol 137 (16) ◽  
pp. 164110 ◽  
Author(s):  
Paul M. Zimmerman ◽  
Franziska Bell ◽  
Matthew Goldey ◽  
Alexis T. Bell ◽  
Martin Head-Gordon
Keyword(s):  
Configuration Interaction ◽  
Interaction Theory ◽  
Active Space ◽  
Spin Flip ◽  
Spin Flips

Analytic non-adiabatic couplings for the spin-flip ORMAS method

2020 ◽  
Vol 22 (3) ◽  
pp. 1475-1484 ◽  
Author(s):  
Joani Mato ◽  
Mark S. Gordon
Keyword(s):  
Configuration Interaction ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Active Space ◽  
Spin Flip

Analytic non-adiabatic coupling matrix elements (NACME) are derived and implemented for the spin-flip occupation restricted multiple active space configuration interaction (SF-ORMAS-CI) method.

scholarly journals Evaluation of spin-flip scattering in chirality-induced spin selectivity using the Riccati equation

2019 ◽  
Vol 21 (7) ◽  
pp. 3761-3770 ◽  
Author(s):  
Daniel Nürenberg ◽  
Helmut Zacharias
Keyword(s):  
Electron Transport ◽  
Riccati Equation ◽  
Chiral Molecules ◽  
Spin Flip ◽  
Spin Flips

We apply a model to search for spin-flips in spin-selective electron transport in chiral molecules.

scholarly journals Thresholding of the Elliott-Yafet spin-flip scattering in multi-sublattice magnets by the respective exchange energies

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Artur Born ◽  
Régis Decker ◽  
Robby Büchner ◽  
Robert Haverkamp ◽  
Kari Ruotsalainen ◽  
...  
Keyword(s):  
Spin Dynamics ◽  
Coupling Constants ◽  
Temperature Dependent ◽  
Microscopic Mechanism ◽  
Magnetic Systems ◽  
Transfer Rates ◽  
X Ray ◽  
Physical Systems ◽  
Spin Flip ◽  
Spin Flips

AbstractHow different microscopic mechanisms of ultrafast spin dynamics coexist and interplay is not only relevant for the development of spintronics but also for the thorough description of physical systems out-of-equilibrium. In pure crystalline ferromagnets, one of the main microscopic mechanism of spin relaxation is the electron-phonon (el-ph) driven spin-flip, or Elliott-Yafet, scattering. Unexpectedly, recent experiments with ferro- and ferrimagnetic alloys have shown different dynamics for the different sublattices. These distinct sublattice dynamics are contradictory to the Elliott-Yafet scenario. In order to rationalize this discrepancy, it has been proposed that the intra- and intersublattice exchange interaction energies must be considered in the microscopic demagnetization mechanism, too. Here, using a temperature-dependent x-ray emission spectroscopy (XES) method, we address experimentally the element specific el-ph angular momentum transfer rates, responsible for the spin-flips in the respective (sub)lattices of Fe$$_{20}$$ 20 Ni$$_{80}$$ 80 , Fe$$_{50}$$ 50 Ni$$_{50}$$ 50 and pure nickel single crystals. We establish how the deduced rate evolution with the temperature is linked to the exchange coupling constants reported for different alloy stoichiometries and how sublattice exchange energies threshold the related el-ph spin-flip channels. Thus, these results evidence that the Elliott-Yafet spin-flip scattering, thresholded by sublattice exchange energies, is the relevant microscopic process to describe sublattice dynamics in alloys and elemental magnetic systems.

A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems

2018 ◽  
Author(s):  
Shannon Houck ◽  
Nicholas Mayhall
Keyword(s):  
Single Molecule ◽  
Double Exchange ◽  
Computational Effort ◽  
Strongly Correlated ◽  
Single Molecule Magnets ◽  
New Approach ◽  
Spin Flip ◽  
Model Hamiltonian ◽  
Simultaneous Existence ◽  
Exchange Parameters

<div>Many multiconfigurational systems, such as single-molecule magnets, are difficult to study using traditional computational methods due to the simultaneous existence of both spin and spatial degeneracies. In this work, a new approach termed n-spin-flip Ionization Potential/Electron Affinity (<i>n</i>SF-IP or <i>n</i>SF-EA) is introduced which combines the spin-flip method of Anna Krylov with particle-number changing IP/EA methods. We demonstrate the efficacy of the approach by applying it to the strongly-correlated N<sub>2</sub><sup>+</sup> as well as several double exchange systems. We also demonstrate that when these systems are well-described by a double exchange model Hamiltonian, only 1SF-IP/EA is required to extract the double exchange parameters and accurately predict energies for the low-spin states. This significantly reduces the computational effort for studying such systems. The effects of including additional excitations (using a RAS-<i>n</i>SF-IP/EA scheme) are also examined, with particular emphasis on hole and particle excitations.</div>

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