arXiv subjects

H. A. De Raedt

Publications and source records attributed to H. A. De Raedt.

6 recordsLinked to original sources

arXiv2014

First-principles modelling of magnetic excitations in Mn12

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with local correlation effects being taken into account within the local density approximation plus U (LDA+U) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing to work with as large Hilbert space dimension as 10^8 without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra.

cond-mat.str-el↗

arXiv2005

Parity Effects in Spin Decoherence

We demonstrate that decoherence of many-spin systems can drastically differ from decoherence of single-spin systems. The difference originates at the most basic level, being determined by parity of the central system, i.e. by whether the system comprises even or odd number of spin-1/2 entities. Therefore, it is very likely that similar distinction between the central spin systems of even and odd parity is important in many other situations. Our consideration clarifies the physical origin of the unusual two-step decoherence found previously in the two-spin systems.

quant-ph↗

arXiv2003

An efficient scheme for numerical simulations of the spin-bath decoherence

We demonstrate that the Chebyshev expansion method is a very efficient numerical tool for studying spin-bath decoherence of quantum systems. We consider two typical problems arising in studying decoherence of quantum systems consisting of few coupled spins: (i) determining the pointer states of the system, and (ii) determining the temporal decay of quantum oscillations. As our results demonstrate, for determining the pointer states, the Chebyshev-based scheme is at least a factor of 8 faster than existing algorithms based on the Suzuki-Trotter decomposition. For the problems of second type, the Chebyshev-based approach has been 3--4 times faster than the Suzuki-Trotter-based schemes. This conclusion holds qualitatively for a wide spectrum of systems, with different spin baths and different Hamiltonians.

quant-ph↗

arXiv2002

Destruction of the Kondo effect by a local measurement

We show that the local spin measurement which decoheres the localized spin in a Kondo system, suppresses the Abrikosov-Suhl resonance and destroys the Kondo effect. This happens due to elimination of the entanglement between the localized spin and the conduction electrons, and differs essentially from smearing of the resonance by dissipation. Considering decoherence by a spin bath, we predict that the Kondo effect disappears when the Kondo temperature becomes smaller than the coupling with a bath. This effect can be detected in experiments on ``quantum corrals'' or quantum dots doped by impurities with internal degrees of freedom.

cond-mat.mes-hall↗

arXiv2002

Many-spin effects and tunneling splittings in Mn12 magnetic molecules

We calculate the tunneling splittings in a Mn$_{12}$ magnetic molecule taking into account its internal many-spin structure. We discuss the precision and reliability of these calculations and show that restricting the basis (limiting the number of excitations taken into account) may lead to significant error (orders of magnitude) in the resulting tunneling splittings for the lowest energy levels, so that an intuitive picture of different decoupled energy scales does not hold in this case. Possible routes for further development of the many-spin model of Mn$_{12}$ are discussed.

cond-mat.mes-hall↗

arXiv2001

Quantum oscillations without quantum coherence

We study numerically the damping of quantum oscillations and the increase of entropy with time in model spin systems decohered by a spin bath. In some experimentally relevant cases, the oscillations of considerable amplitude can persist long after the entropy has saturated near its maximum, i.e. when the system has been decohered almost completely. Therefore, the pointer states of the system demonstrate non-trivial dynamics. The oscillations exhibit slow power-law decay, rather than exponential or Gaussian, and may be observable in experiments.

quant-ph↗