How to fold a spin chain: Integrable boundaries of the Heisenberg XXX and Inozemtsev hyperbolic models

NASA Astrophysics Data System (ADS)

De La Rosa Gomez, Alejandro; MacKay, Niall; Regelskis, Vidas

2017-04-01

We present a general method of folding an integrable spin chain, defined on a line, to obtain an integrable open spin chain, defined on a half-line. We illustrate our method through two fundamental models with sl2 Lie algebra symmetry: the Heisenberg XXX and the Inozemtsev hyperbolic spin chains. We obtain new long-range boundary Hamiltonians and demonstrate that they exhibit Yangian symmetries, thus ensuring integrability of the models we obtain. The method presented provides a ;bottom-up; approach for constructing integrable boundaries and can be applied to any spin chain model.

Higher spin conformal geometry in three dimensions and prepotentials for higher spin gauge fields

NASA Astrophysics Data System (ADS)

Henneaux, Marc; Hörtner, Sergio; Leonard, Amaury

2016-01-01

We study systematically the conformal geometry of higher spin bosonic gauge fields in three spacetime dimensions. We recall the definition of the Cotton tensor for higher spins and establish a number of its properties that turn out to be key in solving in terms of prepotentials the constraint equations of the Hamiltonian (3 + 1) formulation of four-dimensional higher spin gauge fields. The prepotentials are shown to exhibit higher spin conformal symmetry. Just as for spins 1 and 2, they provide a remarkably simple, manifestly duality invariant formulation of the theory. While the higher spin conformal geometry is developed for arbitrary bosonic spin, we explicitly perform the Hamiltonian analysis and derive the solution of the constraints only in the illustrative case of spin 3. In a separate publication, the Hamiltonian analysis in terms of prepotentials is extended to all bosonic higher spins using the conformal tools of this paper, and the same emergence of higher spin conformal symmetry is confirmed.

Hyperfine Sublevel Correlation (HYSCORE) Spectra for Paramagnetic Centers with Nuclear Spin I = 1 Having Isotropic Hyperfine Interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maryasov, Alexander G.; Bowman, Michael K.

2004-07-08

It is shown that HYSCORE spectra of paramagnetic centers having nuclei of spin I=1 with isotropic hfi and arbitrary NQI consist of ridges having zero width. A parametric presentation of these ridges is found which shows the range of possible frequencies in the HYSCORE spectrum and aids in spectral assignments and rapid estimation of spin Hamiltonian parameters. An alternative approach for the spectral density calculation is presented that is based on spectral decomposition of the Hamiltonian. Only the eigenvalues of the Hamiltonian are needed in this approach. An atlas of HYSCORE spectra is given in the Supporting Information. This approachmore » is applied to the estimation of the spin Hamiltonian parameters of the oxovanadium-EDTA complex.« less

Determination of dipole coupling constants using heteronuclear multiple quantum NMR

NASA Astrophysics Data System (ADS)

Weitekamp, D. P.; Garbow, J. R.; Pines, A.

1982-09-01

The problem of extracting dipole couplings from a system of N spins I = 1/2 and one spin S by NMR techniques is analyzed. The resolution attainable using a variety of single quantum methods is reviewed. The theory of heteronuclear multiple quantum (HMQ) NMR is developed, with particular emphasis being placed on the superior resolution available in HMQ spectra. Several novel pulse sequences are introduced, including a two-step method for the excitation of HMQ coherence. Experiments on partially oriented [1-13C] benzene demonstrate the excitation of the necessary HMQ coherence and illustrate the calculation of relative line intensities. Spectra of high order HMQ coherence under several different effective Hamiltonians achievable by multiple pulse sequences are discussed. A new effective Hamiltonian, scalar heteronuclear recoupled interactions by multiple pulse (SHRIMP), achieved by the simultaneous irradiation of both spin species with the same multiple pulse sequence, is introduced. Experiments are described which allow heteronuclear couplings to be correlated with an S-spin spreading parameter in spectra free of inhomogeneous broadening.

Interacting quantum dot coupled to a kondo spin: a universal Hamiltonian study.

PubMed

Rotter, Stefan; Türeci, Hakan E; Alhassid, Y; Stone, A Douglas

2008-04-25

We study a Kondo spin coupled to a mesoscopic interacting quantum dot that is described by the "universal Hamiltonian." The problem is solved numerically by diagonalizing the system Hamiltonian in a good-spin basis and analytically in the weak and strong Kondo coupling limits. The ferromagnetic exchange interaction within the dot leads to a stepwise increase of the ground-state spin (Stoner staircase), which is modified nontrivially by the Kondo interaction. We find that the spin-transition steps move to lower values of the exchange coupling for weak Kondo interaction, but shift back up for sufficiently strong Kondo coupling. The interplay between Kondo and ferromagnetic exchange correlations can be probed with experimentally tunable parameters.

Effective one body approach to the dynamics of two spinning black holes with next-to-leading order spin-orbit coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Damour, Thibault; Jaranowski, Piotr; Schaefer, Gerhard

2008-07-15

Using a recent, novel Hamiltonian formulation of the gravitational interaction of spinning binaries, we extend the effective one body (EOB) description of the dynamics of two spinning black holes to next-to-leading order (NLO) in the spin-orbit interaction. The spin-dependent EOB Hamiltonian is constructed from four main ingredients: (i) a transformation between the 'effective' Hamiltonian and the 'real' one; (ii) a generalized effective Hamilton-Jacobi equation involving higher powers of the momenta; (iii) a Kerr-type effective metric (with Pade-resummed coefficients) which depends on the choice of some basic 'effective spin vector' S{sub eff}, and which is deformed by comparable-mass effects; and (iv)more » an additional effective spin-orbit interaction term involving another spin vector {sigma}. As a first application of the new, NLO spin-dependent EOB Hamiltonian, we compute the binding energy of circular orbits (for parallel spins) as a function of the orbital frequency, and of the spin parameters. We also study the characteristics of the last stable circular orbit: binding energy, orbital frequency, and the corresponding dimensionless spin parameter a{sub LSO}{identical_to}cJ{sub LSO}/(G(H{sub LSO}/c{sup 2}){sup 2}). We find that the inclusion of NLO spin-orbit terms has a significant 'moderating' effect on the dynamical characteristics of the circular orbits for large and parallel spins.« less

Effective Floquet Hamiltonian theory of multiple-quantum NMR in anisotropic solids involving quadrupolar spins: Challenges and Perspectives

NASA Astrophysics Data System (ADS)

Ganapathy, Vinay; Ramachandran, Ramesh

2017-10-01

The response of a quadrupolar nucleus (nuclear spin with I > 1/2) to an oscillating radio-frequency pulse/field is delicately dependent on the ratio of the quadrupolar coupling constant to the amplitude of the pulse in addition to its duration and oscillating frequency. Consequently, analytic description of the excitation process in the density operator formalism has remained less transparent within existing theoretical frameworks. As an alternative, the utility of the "concept of effective Floquet Hamiltonians" is explored in the present study to explicate the nuances of the excitation process in multilevel systems. Employing spin I = 3/2 as a case study, a unified theoretical framework for describing the excitation of multiple-quantum transitions in static isotropic and anisotropic solids is proposed within the framework of perturbation theory. The challenges resulting from the anisotropic nature of the quadrupolar interactions are addressed within the effective Hamiltonian framework. The possible role of the various interaction frames on the convergence of the perturbation corrections is discussed along with a proposal for a "hybrid method" for describing the excitation process in anisotropic solids. Employing suitable model systems, the validity of the proposed hybrid method is substantiated through a rigorous comparison between simulations emerging from exact numerical and analytic methods.

Coriolis effect and spin Hall effect of light in an inhomogeneous chiral medium.

PubMed

Zhang, Yongliang; Shi, Lina; Xie, Changqing

2016-07-01

We theoretically investigate the spin Hall effect of spinning light in an inhomogeneous chiral medium. The Hamiltonian equations of the photon are analytically obtained within eikonal approximation in the noninertial orthogonal frame. Besides the usual spin curvature coupling, the chiral parameter enters the Hamiltonian as a spin-torsion-like interaction. We reveal that both terms have parallel geometric origins as the Coriolis terms of Maxwell's equations in nontrivial frames.

Spin Hamiltonian Analysis of the SMM V15 Using High Field ESR

NASA Astrophysics Data System (ADS)

Martens, Mathew; van Tol, Hans; Bertaina, Sylvain; Barbara, Bernard; Muller, Achim; Chiorescu, Irinel

2014-03-01

We have studied molecular magnets using high field / high frequency Electron Spin Resonance. Such molecular structures contain many quantum spins linked by exchange interactions and consequently their energy structure is often complex and require a good understanding of the molecular spin Hamiltonian. In particular, we studied the V15 molecule, comprised of 15 spins 1/2 and a total spin 1/2, which is a system that recently showed quantum Rabi oscillations of its total quantum spin. This type of molecule is an essential system for advancing molecular structures into quantum computing. We used high frequency characterization techniques (of hundreds of GHz) to gain insight into the exchange anisotropy interactions, crystal field, and anti-symmetric interactions present in this system. We analyzed the data using a detailed numerical analysis of spin interactions and our findings regarding the V15 spin Hamiltonian will be discussed. Supported by the NSF Cooperative Agreement Grant No. DMR-0654118 and No. NHMFL UCGP 5059, NSF grant No. DMR-0645408.

A revised MRCI-algorithm. I. Efficient combination of spin adaptation with individual configuration selection coupled to an effective valence-shell Hamiltonian

NASA Astrophysics Data System (ADS)

Strodel, Paul; Tavan, Paul

2002-09-01

We present a revised multi-reference configuration interaction (MRCI) algorithm for balanced and efficient calculation of electronic excitations in molecules. The revision takes up an earlier method, which had been designed for flexible, state-specific, and individual selection (IS) of MRCI expansions, included perturbational corrections (PERT), and used the spin-coupled hole-particle formalism of Tavan and Schulten (1980) for matrix-element evaluation. It removes the deficiencies of this method by introducing tree structures, which code the CI bases and allow us to efficiently exploit the sparseness of the Hamiltonian matrices. The algorithmic complexity is shown to be optimal for IS/MRCI applications. The revised IS/MRCI/PERT module is combined with the effective valence shell Hamiltonian OM2 suggested by Weber and Thiel (2000). This coupling serves the purpose of making excited state surfaces of organic dye molecules accessible to relatively cheap and sufficiently precise descriptions.

Quantum simulations of the Ising model with trapped ions: Devil's staircase and arbitrary lattice proposal

NASA Astrophysics Data System (ADS)

Korenblit, Simcha

A collection of trapped atomic ions represents one of the most attractive platforms for the quantum simulation of interacting spin networks and quantum magnetism. Spin-dependent optical dipole forces applied to an ion crystal create long-range effective spin-spin interactions and allow the simulation of spin Hamiltonians that possess nontrivial phases and dynamics. We trap linear chains of 171Yb+ ions in a Paul trap, and constrain the occupation of energy levels to the ground hyperne clock-states, creating a qubit or pseudo-spin 1/2 system. We proceed to implement spin-spin couplings between two ions using the far detuned Molmer-Sorenson scheme and perform adiabatic quantum simulations of Ising Hamiltonians with long-range couplings. We then demonstrate our ability to control the sign and relative strength of the interaction between three ions. Using this control, we simulate a frustrated triangular lattice, and for the first time establish an experimental connection between frustration and quantum entanglement. We then scale up our simulation to show phase transitions from paramagnetism to ferromagnetism for nine ions, and to anti-ferromagnetism for sixteen ions. The experimental work culminates with our most complicated Hamiltonian---a long range anti-ferromagnetic Ising interaction between 10 ions with a biasing axial field. Theoretical work presented in this thesis shows how the approach to quantum simulation utilized in this thesis can be further extended and improved. It is shown how appropriate design of laser fields can provide for arbitrary multidimensional spin-spin interaction graphs even for the case of a linear spatial array of ions. This scheme uses currently existing trap technology and is scalable to levels where classical methods of simulation are intractable.

Gradient ascent pulse engineering approach to CNOT gates in donor electron spin quantum computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsai, D.-B.; Goan, H.-S.

2008-11-07

In this paper, we demonstrate how gradient ascent pulse engineering (GRAPE) optimal control methods can be implemented on donor electron spin qubits in semiconductors with an architecture complementary to the original Kane's proposal. We focus on the high fidelity controlled-NOT (CNOT) gate and we explicitly find the digitized control sequences for a controlled-NOT gate by optimizing its fidelity using the effective, reduced donor electron spin Hamiltonian with external controls over the hyperfine A and exchange J interactions. We then simulate the CNOT-gate sequence with the full spin Hamiltonian and find that it has an error of 10{sup -6} that ismore » below the error threshold of 10{sup -4} required for fault-tolerant quantum computation. Also the CNOT gate operation time of 100 ns is 3 times faster than 297 ns of the proposed global control scheme.« less

Higher-dimensional Wannier functions of multiparameter Hamiltonians

NASA Astrophysics Data System (ADS)

Hanke, Jan-Philipp; Freimuth, Frank; Blügel, Stefan; Mokrousov, Yuriy

2015-05-01

When using Wannier functions to study the electronic structure of multiparameter Hamiltonians H(k ,λ ) carrying a dependence on crystal momentum k and an additional periodic parameter λ , one usually constructs several sets of Wannier functions for a set of values of λ . We present the concept of higher-dimensional Wannier functions (HDWFs), which provide a minimal and accurate description of the electronic structure of multiparameter Hamiltonians based on a single set of HDWFs. The obstacle of nonorthogonality of Bloch functions at different λ is overcome by introducing an auxiliary real space, which is reciprocal to the parameter λ . We derive a generalized interpolation scheme and emphasize the essential conceptual and computational simplifications in using the formalism, for instance, in the evaluation of linear response coefficients. We further implement the necessary machinery to construct HDWFs from ab initio within the full potential linearized augmented plane-wave method (FLAPW). We apply our implementation to accurately interpolate the Hamiltonian of a one-dimensional magnetic chain of Mn atoms in two important cases of λ : (i) the spin-spiral vector q and (ii) the direction of the ferromagnetic magnetization m ̂. Using the generalized interpolation of the energy, we extract the corresponding values of magnetocrystalline anisotropy energy, Heisenberg exchange constants, and spin stiffness, which compare very well with the values obtained from direct first principles calculations. For toy models we demonstrate that the method of HDWFs can also be used in applications such as the virtual crystal approximation, ferroelectric polarization, and spin torques.

Foldy-Wouthuysen transformation for a Dirac-Pauli dyon and the Thomas-Bargmann-Michel-Telegdi equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Tsung-Wei; Chiou, Dah-Wei; Department of Physics and Center for Theoretical Sciences, National Taiwan University, Taipei 106, Taiwan

The classical dynamics for a charged point particle with intrinsic spin is governed by a relativistic Hamiltonian for the orbital motion and by the Thomas-Bargmann-Michel-Telegdi equation for the precession of the spin. It is natural to ask whether the classical Hamiltonian (with both the orbital and spin parts) is consistent with that in the relativistic quantum theory for a spin-1/2 charged particle, which is described by the Dirac equation. In the low-energy limit, up to terms of the seventh order in 1/E{sub g} (E{sub g}=2mc{sup 2} and m is the particle mass), we investigate the Foldy-Wouthuysen (FW) transformation of themore » Dirac Hamiltonian in the presence of homogeneous and static electromagnetic fields and show that it is indeed in agreement with the classical Hamiltonian with the gyromagnetic ratio being equal to 2. Through electromagnetic duality, this result can be generalized for a spin-1/2 dyon, which has both electric and magnetic charges and thus possesses both intrinsic electric and magnetic dipole moments. Furthermore, the relativistic quantum theory for a spin-1/2 dyon with arbitrary values of the gyromagnetic and gyroelectric ratios can be described by the Dirac-Pauli equation, which is the Dirac equation with augmentation for the anomalous electric and anomalous magnetic dipole moments. The FW transformation of the Dirac-Pauli Hamiltonian is shown, up to the seventh-order again, to be in accord with the classical Hamiltonian as well.« less

Classical spin glass system in external field with taking into account relaxation effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gevorkyan, A. S., E-mail: g_ashot@sci.am; Abajyan, H. G.

2013-08-15

We study statistical properties of disordered spin systems under the influence of an external field with taking into account relaxation effects. For description of system the spatial 1D Heisenberg spin-glass Hamiltonian is used. In addition, we suppose that interactions occur between nearest-neighboring spins and they are random. Exact solutions which define angular configuration of the spin in nodes were obtained from the equations of stationary points of Hamiltonian and the corresponding conditions for the energy local minimum. On the basis of these recurrent solutions an effective parallel algorithm is developed for simulation of stabile spin-chains of an arbitrary length. Itmore » is shown that by way of an independent order of N{sup 2} numerical simulations (where N is number of spin in each chain) it is possible to generate ensemble of spin-chains, which is completely ergodic which is equivalent to full self-averaging of spin-chains' vector polarization. Distributions of different parameters (energy, average polarization by coordinates, and spin-spin interaction constant) of unperturbed system are calculated. In particular, analytically is proved and numerically is shown, that for the Heisenberg nearest-neighboring Hamiltonian model, the distribution of spin-spin interaction constants as opposed to widely used Gauss-Edwards-Anderson distribution satisfies Levy alpha-stable distribution law. This distribution is nonanalytic function and does not have variance. In the work we have in detail studied critical properties of an ensemble depending on value of external field parameters (from amplitude and frequency) and have shown that even at weak external fields the spin-glass systemis strongly frustrated. It is shown that frustrations have fractal behavior, they are selfsimilar and do not disappear at scale decreasing of area. By the numerical computation is shown that the average polarization of spin-glass on a different coordinates can have values which can lead to catastrophes in the equation ofClausius-Mossotti for dielectric constant. In other words, for some values of external field parameter, a critical phenomenon occurs in the system which is impossible to describe by the real-valued Heisenberg spin-glass Hamiltonian. For the solution of this problem at first the complex-valued disordered Hamiltonian is used. Physically this type of extension of Hamiltonian allows to consider relaxation effects which occur in the system under the influence of an external field. On the basis of developed approach an effective parallel algorithm is developed for simulation of statistic parameters of spin-glass system under the influence of an external field.« less

Electron paramagnetic resonance of Cr{sup 3+} ions in ABO{sub 3} (A = Sc, Lu, In) diamagnetic crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vorotynov, A. M., E-mail: sasa@iph.krasn.ru; Ovchinnikov, S. G.; Rudenko, V. V.

2016-04-15

A magnetic resonance method is applied to the investigation of a number of isostructural diamagnetic compounds ABO{sub 3} (A = Sc, Lu, In) with small additions of Cr{sup 3+} ions (S = 3/2) sufficient to observe single-ion spectra. It is shown that the resonance spectra for isolated Cr{sup 3+} ions can be described to a good accuracy by the ordinary axial spin Hamiltonian for 3d ions in octahedral oxygen environment. The parameters of the spin Hamiltonian are determined. It is established that Cr{sup 3+} ions in these crystals are characterized by easy-axis-type anisotropy.

Magnetic properties and energy-mapping analysis.

PubMed

Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo; Gong, Xingao; Whangbo, Myung-Hwan

2013-01-28

The magnetic energy levels of a given magnetic solid are closely packed in energy because the interactions between magnetic ions are weak. Thus, in describing its magnetic properties, one needs to generate its magnetic energy spectrum by employing an appropriate spin Hamiltonian. In this review article we discuss how to determine and specify a necessary spin Hamiltonian in terms of first principles electronic structure calculations on the basis of energy-mapping analysis and briefly survey important concepts and phenomena that one encounters in reading the current literature on magnetic solids. Our discussion is given on a qualitative level from the perspective of magnetic energy levels and electronic structures. The spin Hamiltonian appropriate for a magnetic system should be based on its spin lattice, i.e., the repeat pattern of its strong magnetic bonds (strong spin exchange paths), which requires one to evaluate its Heisenberg spin exchanges on the basis of energy-mapping analysis. Other weaker energy terms such as Dzyaloshinskii-Moriya (DM) spin exchange and magnetocrystalline anisotropy energies, which a spin Hamiltonian must include in certain cases, can also be evaluated by performing energy-mapping analysis. We show that the spin orientation of a transition-metal magnetic ion can be easily explained by considering its split d-block levels as unperturbed states with the spin-orbit coupling (SOC) as perturbation, that the DM exchange between adjacent spin sites can become comparable in strength to the Heisenberg spin exchange when the two spin sites are not chemically equivalent, and that the DM interaction between rare-earth and transition-metal cations is governed largely by the magnetic orbitals of the rare-earth cation.

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

NASA Astrophysics Data System (ADS)

Granucci, Giovanni; Persico, Maurizio; Spighi, Gloria

2012-12-01

In this paper we consider the inclusion of the spin-orbit interaction in surface hopping molecular dynamics simulations to take into account spin forbidden transitions. Two alternative approaches are examined. The spin-diabatic one makes use of eigenstates of the spin-free electronic Hamiltonian and of hat{S}^2 and is commonly applied when the spin-orbit coupling is weak. We point out some inconsistencies of this approach, especially important when more than two spin multiplets are coupled. The spin-adiabatic approach is based on the eigenstates of the total electronic Hamiltonian including the spin-orbit coupling. Advantages and drawbacks of both strategies are discussed and illustrated with the help of two model systems.

Vortex loops and Majoranas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chesi, Stefano; CEMS, RIKEN, Wako, Saitama 351-0198; Jaffe, Arthur

2013-11-15

We investigate the role that vortex loops play in characterizing eigenstates of interacting Majoranas. We give some general results and then focus on ladder Hamiltonian examples as a test of further ideas. Two methods yield exact results: (i) A mapping of certain spin Hamiltonians to quartic interactions of Majoranas shows that the spectra of these two examples coincide. (ii) In cases with reflection-symmetric Hamiltonians, we use reflection positivity for Majoranas to characterize vortices in the ground states. Two additional methods suggest wider applicability of these results: (iii) Numerical evidence suggests similar behavior for certain systems without reflection symmetry. (iv) Amore » perturbative analysis also suggests similar behavior without the assumption of reflection symmetry.« less

Generation of squeezing in a driven many-body system

NASA Astrophysics Data System (ADS)

Hebbe Madhusudhana, Bharath; Boguslawski, Matthew; Anquez, Martin; Robbins, Bryce; Barrios, Maryrose; Hoang, Thai; Chapman, Michael

2016-05-01

In a spin-1 Bose-Einstein condensate, the non-linear spin-dependent collisional interactions can create entanglement and squeezing. Typically, the condensate is initialized at an unstable fixed point of the phase space, and subsequent free evolution under a time-independent Hamiltonian creates the squeezed state. Alternatively, it is possible to generate squeezing by driving the system localized at a stable fixed point. Here, we demonstrate that periodic modulation of the Hamiltonian can generate highly squeezed states. Our measurements show -5 dB of squeezing, limited by the detection, but calculations indicate that a theoretical potential of -20 dB of squeezing. We discuss the advantages of this method compared with the typical techniques.

Entanglement witnesses in spin models

NASA Astrophysics Data System (ADS)

Tóth, Géza

2005-01-01

We construct entanglement witnesses using fundamental quantum operators of spin models which contain two-particle interactions and have a certain symmetry. By choosing the Hamiltonian as such an operator, our method can be used for detecting entanglement by energy measurement. We apply this method to the Heisenberg model in a cubic lattice with a magnetic field, the XY model, and other familiar spin systems. Our method provides a temperature bound for separable states for systems in thermal equilibrium. We also study the Bose-Hubbard model and relate its energy minimum for separable states to the minimum obtained from the Gutzwiller ansatz.

Simple and Accurate Method for Central Spin Problems

NASA Astrophysics Data System (ADS)

Lindoy, Lachlan P.; Manolopoulos, David E.

2018-06-01

We describe a simple quantum mechanical method that can be used to obtain accurate numerical results over long timescales for the spin correlation tensor of an electron spin that is hyperfine coupled to a large number of nuclear spins. This method does not suffer from the statistical errors that accompany a Monte Carlo sampling of the exact eigenstates of the central spin Hamiltonian obtained from the algebraic Bethe ansatz, or from the growth of the truncation error with time in the time-dependent density matrix renormalization group (TDMRG) approach. As a result, it can be applied to larger central spin problems than the algebraic Bethe ansatz, and for longer times than the TDMRG algorithm. It is therefore an ideal method to use to solve central spin problems, and we expect that it will also prove useful for a variety of related problems that arise in a number of different research fields.

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes.

PubMed

Tecmer, Paweł; Gomes, André Severo Pereira; Knecht, Stefan; Visscher, Lucas

2014-07-28

We present a study of the electronic structure of the [UO2](+), [UO2](2 +), [UO2](3 +), NUO, [NUO](+), [NUO](2 +), [NUN](-), NUN, and [NUN](+) molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

NASA Astrophysics Data System (ADS)

Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas

2014-07-01

We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

Higher order explicit symmetric integrators for inseparable forms of coordinates and momenta

NASA Astrophysics Data System (ADS)

Liu, Lei; Wu, Xin; Huang, Guoqing; Liu, Fuyao

2016-06-01

Pihajoki proposed the extended phase-space second-order explicit symmetric leapfrog methods for inseparable Hamiltonian systems. On the basis of this work, we survey a critical problem on how to mix the variables in the extended phase space. Numerical tests show that sequent permutations of coordinates and momenta can make the leapfrog-like methods yield the most accurate results and the optimal long-term stabilized error behaviour. We also present a novel method to construct many fourth-order extended phase-space explicit symmetric integration schemes. Each scheme represents the symmetric production of six usual second-order leapfrogs without any permutations. This construction consists of four segments: the permuted coordinates, triple product of the usual second-order leapfrog without permutations, the permuted momenta and the triple product of the usual second-order leapfrog without permutations. Similarly, extended phase-space sixth, eighth and other higher order explicit symmetric algorithms are available. We used several inseparable Hamiltonian examples, such as the post-Newtonian approach of non-spinning compact binaries, to show that one of the proposed fourth-order methods is more efficient than the existing methods; examples include the fourth-order explicit symplectic integrators of Chin and the fourth-order explicit and implicit mixed symplectic integrators of Zhong et al. Given a moderate choice for the related mixing and projection maps, the extended phase-space explicit symplectic-like methods are well suited for various inseparable Hamiltonian problems. Samples of these problems involve the algorithmic regularization of gravitational systems with velocity-dependent perturbations in the Solar system and post-Newtonian Hamiltonian formulations of spinning compact objects.

Phase transition and field effect topological quantum transistor made of monolayer MoS2

NASA Astrophysics Data System (ADS)

Simchi, H.; Simchi, M.; Fardmanesh, M.; Peeters, F. M.

2018-06-01

We study topological phase transitions and topological quantum field effect transistor in monolayer molybdenum disulfide (MoS2) using a two-band Hamiltonian model. Without considering the quadratic (q 2) diagonal term in the Hamiltonian, we show that the phase diagram includes quantum anomalous Hall effect, quantum spin Hall effect, and spin quantum anomalous Hall effect regions such that the topological Kirchhoff law is satisfied in the plane. By considering the q 2 diagonal term and including one valley, it is shown that MoS2 has a non-trivial topology, and the valley Chern number is non-zero for each spin. We show that the wave function is (is not) localized at the edges when the q 2 diagonal term is added (deleted) to (from) the spin-valley Dirac mass equation. We calculate the quantum conductance of zigzag MoS2 nanoribbons by using the nonequilibrium Green function method and show how this device works as a field effect topological quantum transistor.

Dynamic symmetries and quantum nonadiabatic transitions

DOE PAGES

Li, Fuxiang; Sinitsyn, Nikolai A.

2016-05-30

Kramers degeneracy theorem is one of the basic results in quantum mechanics. According to it, the time-reversal symmetry makes each energy level of a half-integer spin system at least doubly degenerate, meaning the absence of transitions or scatterings between degenerate states if the Hamiltonian does not depend on time explicitly. Here we generalize this result to the case of explicitly time-dependent spin Hamiltonians. We prove that for a spin system with the total spin being a half integer, if its Hamiltonian and the evolution time interval are symmetric under a specifically defined time reversal operation, the scattering amplitude between anmore » arbitrary initial state and its time reversed counterpart is exactly zero. Lastly, we also discuss applications of this result to the multistate Landau–Zener (LZ) theory.« less

Experimental quantification of decoherence via the Loschmidt echo in a many spin system with scaled dipolar Hamiltonians

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buljubasich, Lisandro; Dente, Axel D.; Levstein, Patricia R.

2015-10-28

We performed Loschmidt echo nuclear magnetic resonance experiments to study decoherence under a scaled dipolar Hamiltonian by means of a symmetrical time-reversal pulse sequence denominated Proportionally Refocused Loschmidt (PRL) echo. The many-spin system represented by the protons in polycrystalline adamantane evolves through two steps of evolution characterized by the secular part of the dipolar Hamiltonian, scaled down with a factor |k| and opposite signs. The scaling factor can be varied continuously from 0 to 1/2, giving access to a range of complexity in the dynamics. The experimental results for the Loschmidt echoes showed a spreading of the decay rates thatmore » correlate directly to the scaling factors |k|, giving evidence that the decoherence is partially governed by the coherent dynamics. The average Hamiltonian theory was applied to give an insight into the spin dynamics during the pulse sequence. The calculations were performed for every single radio frequency block in contrast to the most widely used form. The first order of the average Hamiltonian numerically computed for an 8-spin system showed decay rates that progressively decrease as the secular dipolar Hamiltonian becomes weaker. Notably, the first order Hamiltonian term neglected by conventional calculations yielded an explanation for the ordering of the experimental decoherence rates. However, there is a strong overall decoherence observed in the experiments which is not reflected by the theoretical results. The fact that the non-inverted terms do not account for this effect is a challenging topic. A number of experiments to further explore the relation of the complete Hamiltonian with this dominant decoherence rate are proposed.« less

Geometric construction of quantum hall clustering Hamiltonians

DOE PAGES

Lee, Ching Hua; Papić, Zlatko; Thomale, Ronny

2015-10-08

In this study, many fractional quantum Hall wave functions are known to be unique highest-density zero modes of certain “pseudopotential” Hamiltonians. While a systematic method to construct such parent Hamiltonians has been available for the infinite plane and sphere geometries, the generalization to manifolds where relative angular momentum is not an exact quantum number, i.e., the cylinder or torus, remains an open problem. This is particularly true for non-Abelian states, such as the Read-Rezayi series (in particular, the Moore-Read and Read-Rezayi Z 3 states) and more exotic nonunitary (Haldane-Rezayi and Gaffnian) or irrational (Haffnian) states, whose parent Hamiltonians involve complicatedmore » many-body interactions. Here, we develop a universal geometric approach for constructing pseudopotential Hamiltonians that is applicable to all geometries. Our method straightforwardly generalizes to the multicomponent SU(n) cases with a combination of spin or pseudospin (layer, subband, or valley) degrees of freedom. We demonstrate the utility of our approach through several examples, some of which involve non-Abelian multicomponent states whose parent Hamiltonians were previously unknown, and we verify the results by numerically computing their entanglement properties.« less

Quantum Information Processing with Large Nuclear Spins in GaAs Semiconductors

NASA Astrophysics Data System (ADS)

Leuenberger, Michael N.; Loss, Daniel; Poggio, M.; Awschalom, D. D.

2002-10-01

We propose an implementation for quantum information processing based on coherent manipulations of nuclear spins I=3/2 in GaAs semiconductors. We describe theoretically an NMR method which involves multiphoton transitions and which exploits the nonequidistance of nuclear spin levels due to quadrupolar splittings. Starting from known spin anisotropies we derive effective Hamiltonians in a generalized rotating frame, valid for arbitrary I, which allow us to describe the nonperturbative time evolution of spin states generated by magnetic rf fields. We identify an experimentally observable regime for multiphoton Rabi oscillations. In the nonlinear regime, we find Berry phase interference.

Studies of the spin Hamiltonian parameters and local structure for ZnO:Cu2+.

PubMed

Wu, Shao-Yi; Wei, Li-Hua; Zhang, Zhi-Hong; Wang, Xue-Feng; Hu, Yue-Xia

2008-12-15

The spin Hamiltonian parameters (the g factors and the hyperfine structure constants) and local structure for ZnO:Cu2+ are theoretically studied from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach due to the significant covalency of the [CuO4](6-) cluster. According to the investigations, the impurity Cu2+ is suggested not to locate on the ideal Zn2+ site in ZnO but to undergo a slight outward displacement (approximately 0.01 angstroms) away from the ligand triangle along C3 axis. The calculated spin Hamiltonian parameters are in good agreement with the observed values. The validity of the above impurity displacement is also discussed.

Hamiltonian vs Lagrangian Embedding of a Massive Spin-One Theory Involving Two-Form Field

NASA Astrophysics Data System (ADS)

Harikumar, E.; Sivakumar, M.

We consider the Hamiltonian and Lagrangian embedding of a first-order, massive spin-one, gauge noninvariant theory involving antisymmetric tensor field. We apply the BFV-BRST generalized canonical approach to convert the model to a first class system and construct nilpotent BFV-BRST charge and a unitarizing Hamiltonian. The canonical analysis of the Stückelberg formulation of this model is presented. We bring out the contrasting feature in the constraint structure, specifically with respect to the reducibility aspect, of the Hamiltonian and the Lagrangian embedded model. We show that to obtain manifestly covariant Stückelberg Lagrangian from the BFV embedded Hamiltonian, phase space has to be further enlarged and show how the reducible gauge structure emerges in the embedded model.

Characterization of the hyperfine interaction of the excited D50 state of Eu3 +:Y2SiO5

NASA Astrophysics Data System (ADS)

Cruzeiro, Emmanuel Zambrini; Etesse, Jean; Tiranov, Alexey; Bourdel, Pierre-Antoine; Fröwis, Florian; Goldner, Philippe; Gisin, Nicolas; Afzelius, Mikael

2018-03-01

We characterize the europium (Eu3 +) hyperfine interaction of the excited state (D50) and determine its effective spin Hamiltonian parameters for the Zeeman and quadrupole tensors. An optical free induction decay method is used to measure all hyperfine splittings under a weak external magnetic field (up to 10 mT) for various field orientations. On the basis of the determined Hamiltonian, we discuss the possibility to predict optical transition probabilities between hyperfine levels for the F70⟷D50 transition. The obtained results provide necessary information to realize an optical quantum memory scheme which utilizes long spin coherence properties of 3 + 151Eu :Y2SiO5 material under external magnetic fields.

Algebraic approach to electronic spectroscopy and dynamics.

PubMed

Toutounji, Mohamad

2008-04-28

Lie algebra, Zassenhaus, and parameter differentiation techniques are utilized to break up the exponential of a bilinear Hamiltonian operator into a product of noncommuting exponential operators by the virtue of the theory of Wei and Norman [J. Math. Phys. 4, 575 (1963); Proc. Am. Math. Soc., 15, 327 (1964)]. There are about three different ways to find the Zassenhaus exponents, namely, binomial expansion, Suzuki formula, and q-exponential transformation. A fourth, and most reliable method, is provided. Since linearly displaced and distorted (curvature change upon excitation/emission) Hamiltonian and spin-boson Hamiltonian may be classified as bilinear Hamiltonians, the presented algebraic algorithm (exponential operator disentanglement exploiting six-dimensional Lie algebra case) should be useful in spin-boson problems. The linearly displaced and distorted Hamiltonian exponential is only treated here. While the spin-boson model is used here only as a demonstration of the idea, the herein approach is more general and powerful than the specific example treated. The optical linear dipole moment correlation function is algebraically derived using the above mentioned methods and coherent states. Coherent states are eigenvectors of the bosonic lowering operator a and not of the raising operator a(+). While exp(a(+)) translates coherent states, exp(a(+)a(+)) operation on coherent states has always been a challenge, as a(+) has no eigenvectors. Three approaches, and the results, of that operation are provided. Linear absorption spectra are derived, calculated, and discussed. The linear dipole moment correlation function for the pure quadratic coupling case is expressed in terms of Legendre polynomials to better show the even vibronic transitions in the absorption spectrum. Comparison of the present line shapes to those calculated by other methods is provided. Franck-Condon factors for both linear and quadratic couplings are exactly accounted for by the herein calculated linear absorption spectra. This new methodology should easily pave the way to calculating the four-point correlation function, F(tau(1),tau(2),tau(3),tau(4)), of which the optical nonlinear response function may be procured, as evaluating F(tau(1),tau(2),tau(3),tau(4)) is only evaluating the optical linear dipole moment correlation function iteratively over different time intervals, which should allow calculating various optical nonlinear temporal/spectral signals.

Generic construction of efficient matrix product operators

NASA Astrophysics Data System (ADS)

Hubig, C.; McCulloch, I. P.; Schollwöck, U.

2017-01-01

Matrix product operators (MPOs) are at the heart of the second-generation density matrix renormalization group (DMRG) algorithm formulated in matrix product state language. We first summarize the widely known facts on MPO arithmetic and representations of single-site operators. Second, we introduce three compression methods (rescaled SVD, deparallelization, and delinearization) for MPOs and show that it is possible to construct efficient representations of arbitrary operators using MPO arithmetic and compression. As examples, we construct powers of a short-ranged spin-chain Hamiltonian, a complicated Hamiltonian of a two-dimensional system and, as proof of principle, the long-range four-body Hamiltonian from quantum chemistry.

Exotic superconductivity with enhanced energy scales in materials with three band crossings

NASA Astrophysics Data System (ADS)

Lin, Yu-Ping; Nandkishore, Rahul M.

2018-04-01

Three band crossings can arise in three-dimensional quantum materials with certain space group symmetries. The low energy Hamiltonian supports spin one fermions and a flat band. We study the pairing problem in this setting. We write down a minimal BCS Hamiltonian and decompose it into spin-orbit coupled irreducible pairing channels. We then solve the resulting gap equations in channels with zero total angular momentum. We find that in the s-wave spin singlet channel (and also in an unusual d-wave `spin quintet' channel), superconductivity is enormously enhanced, with a possibility for the critical temperature to be linear in interaction strength. Meanwhile, in the p-wave spin triplet channel, the superconductivity exhibits features of conventional BCS theory due to the absence of flat band pairing. Three band crossings thus represent an exciting new platform for realizing exotic superconducting states with enhanced energy scales. We also discuss the effects of doping, nonzero temperature, and of retaining additional terms in the k .p expansion of the Hamiltonian.

On the Interpretation of the level structure of the Ground 3d5 Manifold of Mn III, Fe IV, Co V and Ni VI

NASA Astrophysics Data System (ADS)

Leushin, A. M.

2011-10-01

The level structure of the ground 3d5 configuration of Mn2+, Fe3+, Co4+ and Ni5+ ions was theoretically interpreted by means of a least-squares fit of the energy parameters to the observed values within the framework of the single-configuration approximation. In the Hamiltonian in addition to real electrostatic, spin-orbit, and spin-spin interactions, electrostatic and spin-orbit interactions correlated by configuration mixing were included. It was shown that the correct positions of almost all the energy levels are determined when the Hamiltonian includes the terms of the lineal (two-body operators) and nonlinear (three-body operators) theory of the configuration interaction. The most correct theoretical description of the experimental spectra was obtained by taking into account relativistic interactions and correlation effects of spin-orbit interactions. Adjustable parameters of the interactions included into the Hamiltonian were found.

Lagrangian geometrical optics of nonadiabatic vector waves and spin particles

DOE PAGES

Ruiz, D. E.; Dodin, I. Y.

2015-07-29

Linear vector waves, both quantum and classical, experience polarization-driven bending of ray trajectories and polarization dynamics that can be interpreted as the precession of the "wave spin". Here, both phenomena are governed by an effective gauge Hamiltonian vanishing in leading-order geometrical optics. This gauge Hamiltonian can be recognized as a generalization of the Stern-Gerlach Hamiltonian that is commonly known for spin-1/2 quantum particles. The corresponding reduced Lagrangians for continuous nondissipative waves and their geometrical-optics rays are derived from the fundamental wave Lagrangian. The resulting Euler-Lagrange equations can describe simultaneous interactions of N resonant modes, where N is arbitrary, and leadmore » to equations for the wave spin, which happens to be an (N 2 - 1)-dimensional spin vector. As a special case, classical equations for a Dirac particle (N = 2) are deduced formally, without introducing additional postulates or interpretations, from the Dirac quantum Lagrangian with the Pauli term. The model reproduces the Bargmann-Michel-Telegdi equations with added Stern-Gerlach force.« less

Spin Relaxation and Manipulation in Spin-orbit Qubits

NASA Astrophysics Data System (ADS)

Borhani, Massoud; Hu, Xuedong

2012-02-01

We derive a generalized form of the Electric Dipole Spin Resonance (EDSR) Hamiltonian in the presence of the spin-orbit interaction for single spins in an elliptic quantum dot (QD) subject to an arbitrary (in both direction and magnitude) applied magnetic field. We predict a nonlinear behavior of the Rabi frequency as a function of the magnetic field for sufficiently large Zeeman energies, and present a microscopic expression for the anisotropic electron g-tensor. Similarly, an EDSR Hamiltonian is devised for two spins confined in a double quantum dot (DQD). Finally, we calculate two-electron-spin relaxation rates due to phonon emission, for both in-plane and perpendicular magnetic fields. Our results have immediate applications to current EDSR experiments on nanowire QDs, g-factor optimization of confined carriers, and spin decay measurements in DQD spin-orbit qubits.

Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors

NASA Astrophysics Data System (ADS)

Bokhan, Denis; Trubnikov, Dmitrii N.; Perera, Ajith; Bartlett, Rodney J.

2018-04-01

An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes left and right eigenvectors of equation-of-motion coupled-cluster model, which is based on the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] method. The spin-orbit interactions are introduced by using the spin-orbit mean field (SOMF) approximation of the Breit-Pauli Hamiltonian. Numerical tests for several atoms and molecules show good agreement between explicitly-correlated results and the corresponding values, calculated in complete basis set limit (CBS); the highly-accurate excitation energies can be obtained already at triple- ζ level.

R-matrix-valued Lax pairs and long-range spin chains

NASA Astrophysics Data System (ADS)

Sechin, I.; Zotov, A.

2018-06-01

In this paper we discuss R-matrix-valued Lax pairs for slN Calogero-Moser model and their relation to integrable quantum long-range spin chains of the Haldane-Shastry-Inozemtsev type. First, we construct the R-matrix-valued Lax pairs for the third flow of the classical Calogero-Moser model. Then we notice that the scalar parts (in the auxiliary space) of the M-matrices corresponding to the second and third flows have form of special spin exchange operators. The freezing trick restricts them to quantum Hamiltonians of long-range spin chains. We show that for a special choice of the R-matrix these Hamiltonians reproduce those for the Inozemtsev chain. In the general case related to the Baxter's elliptic R-matrix we obtain a natural anisotropic extension of the Inozemtsev chain. Commutativity of the Hamiltonians is verified numerically. Trigonometric limits lead to the Haldane-Shastry chains and their anisotropic generalizations.

Generalized approximate spin projection calculations of effective exchange integrals of the CaMn4O5 cluster in the S1 and S3 states of the oxygen evolving complex of photosystem II.

PubMed

Isobe, H; Shoji, M; Yamanaka, S; Mino, H; Umena, Y; Kawakami, K; Kamiya, N; Shen, J-R; Yamaguchi, K

2014-06-28

Full geometry optimizations followed by the vibrational analysis were performed for eight spin configurations of the CaMn4O4X(H2O)3Y (X = O, OH; Y = H2O, OH) cluster in the S1 and S3 states of the oxygen evolution complex (OEC) of photosystem II (PSII). The energy gaps among these configurations obtained by vertical, adiabatic and adiabatic plus zero-point-energy (ZPE) correction procedures have been used for computation of the effective exchange integrals (J) in the spin Hamiltonian model. The J values are calculated by the (1) analytical method and the (2) generalized approximate spin projection (AP) method that eliminates the spin contamination errors of UB3LYP solutions. Using J values derived from these methods, exact diagonalization of the spin Hamiltonian matrix was carried out, yielding excitation energies and spin densities of the ground and lower-excited states of the cluster. The obtained results for the right (R)- and left (L)-opened structures in the S1 and S3 states are found to be consistent with available optical and magnetic experimental results. Implications of the computational results are discussed in relation to (a) the necessity of the exact diagonalization for computations of reliable energy levels, (b) magneto-structural correlations in the CaMn4O5 cluster of the OEC of PSII, (c) structural symmetry breaking in the S1 and S3 states, and (d) the right- and left-handed scenarios for the O-O bond formation for water oxidation.

Quantum Information Processing with Large Nuclear Spins in GaAs Semiconductors

NASA Astrophysics Data System (ADS)

Leuenberger, Michael N.; Loss, Daniel; Poggio, M.; Awschalom, D. D.

2003-03-01

We propose an implementation for quantum information processing based on coherent manipulations of nuclear spins I=3/2 in GaAs semiconductors. We describe theoretically an NMR method which involves multiphoton transitions and which exploits the nonequidistance of nuclear spin levels due to quadrupolar splittings. Starting from known spin anisotropies we derive effective Hamiltonians in a generalized rotating frame, valid for arbitrary I, which allow us to describe the nonperturbative time evolution of spin states generated by magnetic rf fields. We identify an experimentally observable regime for multiphoton Rabi oscillations. In the nonlinear regime, we find Berry phase interference. Ref: PRL 89, 207601 (2002).

Spin manipulation and relaxation in spin-orbit qubits

NASA Astrophysics Data System (ADS)

Borhani, Massoud; Hu, Xuedong

2012-03-01

We derive a generalized form of the electric dipole spin resonance (EDSR) Hamiltonian in the presence of the spin-orbit interaction for single spins in an elliptic quantum dot (QD) subject to an arbitrary (in both direction and magnitude) applied magnetic field. We predict a nonlinear behavior of the Rabi frequency as a function of the magnetic field for sufficiently large Zeeman energies, and present a microscopic expression for the anisotropic electron g tensor. Similarly, an EDSR Hamiltonian is devised for two spins confined in a double quantum dot (DQD), where coherent Rabi oscillations between the singlet and triplet states are induced by jittering the inter-dot distance at the resonance frequency. Finally, we calculate two-electron-spin relaxation rates due to phonon emission, for both in-plane and perpendicular magnetic fields. Our results have immediate applications to current EDSR experiments on nanowire QDs, g-factor optimization of confined carriers, and spin decay measurements in DQD spin-orbit qubits.

Thermalization of entanglement.

PubMed

Zhang, Liangsheng; Kim, Hyungwon; Huse, David A

2015-06-01

We explore the dynamics of the entanglement entropy near equilibrium in highly entangled pure states of two quantum-chaotic spin chains undergoing unitary time evolution. We examine the relaxation to equilibrium from initial states with either less or more entanglement entropy than the equilibrium value, as well as the dynamics of the spontaneous fluctuations of the entanglement that occur in equilibrium. For the spin chain with a time-independent Hamiltonian and thus an extensive conserved energy, we find slow relaxation of the entanglement entropy near equilibration. Such slow relaxation is absent in a Floquet spin chain with a Hamiltonian that is periodic in time and thus has no local conservation law. Therefore, we argue that slow diffusive energy transport is responsible for the slow relaxation of the entanglement entropy in the Hamiltonian system.

Semiclassical theory for liquidlike behavior of the frustrated magnet Ca10Cr7O28

NASA Astrophysics Data System (ADS)

Biswas, Sounak; Damle, Kedar

2018-03-01

We identify the low energy effective Hamiltonian that is expected to describe the low temperature properties of the frustrated magnet Ca10Cr7O28 . Motivated by the fact that this effective Hamiltonian has S =3 /2 effective moments as its degrees of freedom, we use semiclassical spin-wave theory to study the T =0 physics of this effective model and argue that singular spin-wave fluctuations destabilize the spiral order favored by the exchange couplings of this effective Hamiltonian. We also use a combination of classical Monte-Carlo simulations and molecular dynamics, as well as analytical approximations, to study the physics at low, nonzero temperatures. The results of these nonzero temperature calculations capture the liquidlike structure factors observed in the temperature range accessed by recent experiments. Additionally, at still lower temperatures, they predict that a transition to nematic order in the bond energies reflects itself in the spin channel in the form of a crossover to a regime with large but finite correlation length for spiral spin correlations and a corresponding slowing down of spin dynamics.

High-fidelity cluster state generation for ultracold atoms in an optical lattice.

PubMed

Inaba, Kensuke; Tokunaga, Yuuki; Tamaki, Kiyoshi; Igeta, Kazuhiro; Yamashita, Makoto

2014-03-21

We propose a method for generating high-fidelity multipartite spin entanglement of ultracold atoms in an optical lattice in a short operation time with a scalable manner, which is suitable for measurement-based quantum computation. To perform the desired operations based on the perturbative spin-spin interactions, we propose to actively utilize the extra degrees of freedom (DOFs) usually neglected in the perturbative treatment but included in the Hubbard Hamiltonian of atoms, such as, (pseudo-)charge and orbital DOFs. Our method simultaneously achieves high fidelity, short operation time, and scalability by overcoming the following fundamental problem: enhancing the interaction strength for shortening the operation time breaks the perturbative condition of the interaction and inevitably induces unwanted correlations among the spin and extra DOFs.

Boson mapping techniques applied to constant gauge fields in QCD

NASA Technical Reports Server (NTRS)

Hess, Peter Otto; Lopez, J. C.

1995-01-01

Pairs of coordinates and derivatives of the constant gluon modes are mapped to new gluon-pair fields and their derivatives. Applying this mapping to the Hamiltonian of constant gluon fields results for large coupling constants into an effective Hamiltonian which separates into one describing a scalar field and another one for a field with spin two. The ground state is dominated by pairs of gluons coupled to color and spin zero with slight admixtures of color zero and spin two pairs. As color group we used SU(2).

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction.

PubMed

Seino, Junji; Nakai, Hiromi

2012-10-14

The local unitary transformation (LUT) scheme at the spin-free infinite-order Douglas-Kroll-Hess (IODKH) level [J. Seino and H. Nakai, J. Chem. Phys. 136, 244102 (2012)], which is based on the locality of relativistic effects, has been extended to a four-component Dirac-Coulomb Hamiltonian. In the previous study, the LUT scheme was applied only to a one-particle IODKH Hamiltonian with non-relativistic two-electron Coulomb interaction, termed IODKH/C. The current study extends the LUT scheme to a two-particle IODKH Hamiltonian as well as one-particle one, termed IODKH/IODKH, which has been a real bottleneck in numerical calculation. The LUT scheme with the IODKH/IODKH Hamiltonian was numerically assessed in the diatomic molecules HX and X(2) and hydrogen halide molecules, (HX)(n) (X = F, Cl, Br, and I). The total Hartree-Fock energies calculated by the LUT method agree well with conventional IODKH/IODKH results. The computational cost of the LUT method is reduced drastically compared with that of the conventional method. In addition, the LUT method achieves linear-scaling with respect to the system size and a small prefactor.

The complexity of translationally invariant low-dimensional spin lattices in 3D

NASA Astrophysics Data System (ADS)

Bausch, Johannes; Piddock, Stephen

2017-11-01

In this theoretical paper, we consider spin systems in three spatial dimensions and consider the computational complexity of estimating the ground state energy, known as the local Hamiltonian problem, for translationally invariant Hamiltonians. We prove that the local Hamiltonian problem for 3D lattices with face-centered cubic unit cells and 4-local translationally invariant interactions between spin-3/2 particles and open boundary conditions is QMAEXP-complete, where QMAEXP is the class of problems which can be verified in exponential time on a quantum computer. We go beyond a mere embedding of past hard 1D history state constructions, for which the local spin dimension is enormous: even state-of-the-art constructions have local dimension 42. We avoid such a large local dimension by combining some different techniques in a novel way. For the verifier circuit which we embed into the ground space of the local Hamiltonian, we utilize a recently developed computational model, called a quantum ring machine, which is especially well suited for translationally invariant history state constructions. This is encoded with a new and particularly simple universal gate set, which consists of a single 2-qubit gate applied only to nearest-neighbour qubits. The Hamiltonian construction involves a classical Wang tiling problem as a binary counter which translates one cube side length into a binary description for the encoded verifier input and a carefully engineered history state construction that implements the ring machine on the cubic lattice faces. These novel techniques allow us to significantly lower the local spin dimension, surpassing the best translationally invariant result to date by two orders of magnitude (in the number of degrees of freedom per coupling). This brings our models on par with the best non-translationally invariant construction.

Regression relation for pure quantum states and its implications for efficient computing.

PubMed

Elsayed, Tarek A; Fine, Boris V

2013-02-15

We obtain a modified version of the Onsager regression relation for the expectation values of quantum-mechanical operators in pure quantum states of isolated many-body quantum systems. We use the insights gained from this relation to show that high-temperature time correlation functions in many-body quantum systems can be controllably computed without complete diagonalization of the Hamiltonians, using instead the direct integration of the Schrödinger equation for randomly sampled pure states. This method is also applicable to quantum quenches and other situations describable by time-dependent many-body Hamiltonians. The method implies exponential reduction of the computer memory requirement in comparison with the complete diagonalization. We illustrate the method by numerically computing infinite-temperature correlation functions for translationally invariant Heisenberg chains of up to 29 spins 1/2. Thereby, we also test the spin diffusion hypothesis and find it in a satisfactory agreement with the numerical results. Both the derivation of the modified regression relation and the justification of the computational method are based on the notion of quantum typicality.

Approximation methods in relativistic eigenvalue perturbation theory

NASA Astrophysics Data System (ADS)

Noble, Jonathan Howard

In this dissertation, three questions, concerning approximation methods for the eigenvalues of quantum mechanical systems, are investigated: (i) What is a pseudo--Hermitian Hamiltonian, and how can its eigenvalues be approximated via numerical calculations? This is a fairly broad topic, and the scope of the investigation is narrowed by focusing on a subgroup of pseudo--Hermitian operators, namely, PT--symmetric operators. Within a numerical approach, one projects a PT--symmetric Hamiltonian onto an appropriate basis, and uses a straightforward two--step algorithm to diagonalize the resulting matrix, leading to numerically approximated eigenvalues. (ii) Within an analytic ansatz, how can a relativistic Dirac Hamiltonian be decoupled into particle and antiparticle degrees of freedom, in appropriate kinematic limits? One possible answer is the Foldy--Wouthuysen transform; however, there are alter- native methods which seem to have some advantages over the time--tested approach. One such method is investigated by applying both the traditional Foldy--Wouthuysen transform and the "chiral" Foldy--Wouthuysen transform to a number of Dirac Hamiltonians, including the central-field Hamiltonian for a gravitationally bound system; namely, the Dirac-(Einstein-)Schwarzschild Hamiltonian, which requires the formal- ism of general relativity. (iii) Are there are pseudo--Hermitian variants of Dirac Hamiltonians that can be approximated using a decoupling transformation? The tachyonic Dirac Hamiltonian, which describes faster-than-light spin-1/2 particles, is gamma5--Hermitian, i.e., pseudo-Hermitian. Superluminal particles remain faster than light upon a Lorentz transformation, and hence, the Foldy--Wouthuysen program is unsuited for this case. Thus, inspired by the Foldy--Wouthuysen program, a decoupling transform in the ultrarelativistic limit is proposed, which is applicable to both sub- and superluminal particles.

Universal formulation of second-order generalized Møller-Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian

NASA Astrophysics Data System (ADS)

Nakano, Masahiko; Seino, Junji; Nakai, Hiromi

2017-05-01

We have derived and implemented a universal formulation of the second-order generalized Møller-Plesset perturbation theory (GMP2) for spin-dependent (SD) two-component relativistic many-electron Hamiltonians, such as the infinite-order Douglas-Kroll-Hess Hamiltonian for many-electron systems, which is denoted as IODKH/IODKH. Numerical assessments for He- and Ne-like atoms and 16 diatomic molecules show that the MP2 correlation energies with IODKH/IODKH agree well with those calculated with the four-component Dirac-Coulomb (DC) Hamiltonian, indicating a systematic improvement on the inclusion of relativistic two-electron terms. The present MP2 scheme for IODKH/IODKH is demonstrated to be computationally more efficient than that for DC.

On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zhendong; Xiao, Yunlong; Liu, Wenjian, E-mail: liuwjbdf@gmail.com

2014-08-07

The idea for separating the algebraic exact two-component (X2C) relativistic Hamiltonians into spin-free (sf) and spin-dependent terms [Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012)] is extended to both electric and magnetic molecular properties. Taking the spin-free terms (which are correct to infinite order in α ≈ 1/137) as zeroth order, the spin-dependent terms can be treated to any desired order via analytic derivative technique. This is further facilitated by unified Sylvester equations for the response of the decoupling and renormalization matrices to single or multiple perturbations. For practical purposes, explicit expressions of order α{supmore » 2} in spin are also given for electric and magnetic properties, as well as two-electron spin-orbit couplings. At this order, the response of the decoupling and renormalization matrices is not required, such that the expressions are very compact and completely parallel to those based on the Breit-Pauli (BP) Hamiltonian. However, the former employ sf-X2C wave functions, whereas the latter can only use nonrelativistic wave functions. As the sf-X2C terms can readily be interfaced with any nonrelativistic program, the implementation of the O(α{sup 2}) spin-orbit corrections to sf-X2C properties requires only marginal revisions of the routines for evaluating the BP type of corrections.« less

On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties

NASA Astrophysics Data System (ADS)

Li, Zhendong; Xiao, Yunlong; Liu, Wenjian

2014-08-01

The idea for separating the algebraic exact two-component (X2C) relativistic Hamiltonians into spin-free (sf) and spin-dependent terms [Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012)] is extended to both electric and magnetic molecular properties. Taking the spin-free terms (which are correct to infinite order in α ≈ 1/137) as zeroth order, the spin-dependent terms can be treated to any desired order via analytic derivative technique. This is further facilitated by unified Sylvester equations for the response of the decoupling and renormalization matrices to single or multiple perturbations. For practical purposes, explicit expressions of order α2 in spin are also given for electric and magnetic properties, as well as two-electron spin-orbit couplings. At this order, the response of the decoupling and renormalization matrices is not required, such that the expressions are very compact and completely parallel to those based on the Breit-Pauli (BP) Hamiltonian. However, the former employ sf-X2C wave functions, whereas the latter can only use nonrelativistic wave functions. As the sf-X2C terms can readily be interfaced with any nonrelativistic program, the implementation of the O(α ^2) spin-orbit corrections to sf-X2C properties requires only marginal revisions of the routines for evaluating the BP type of corrections.

An electromechanical Ising Hamiltonian

PubMed Central

Mahboob, Imran; Okamoto, Hajime; Yamaguchi, Hiroshi

2016-01-01

Solving intractable mathematical problems in simulators composed of atoms, ions, photons, or electrons has recently emerged as a subject of intense interest. We extend this concept to phonons that are localized in spectrally pure resonances in an electromechanical system that enables their interactions to be exquisitely fashioned via electrical means. We harness this platform to emulate the Ising Hamiltonian whose spin 1/2 particles are replicated by the phase bistable vibrations from the parametric resonances of multiple modes. The coupling between the mechanical spins is created by generating two-mode squeezed states, which impart correlations between modes that can imitate a random, ferromagnetic state or an antiferromagnetic state on demand. These results suggest that an electromechanical simulator could be built for the Ising Hamiltonian in a nontrivial configuration, namely, for a large number of spins with multiple degrees of coupling. PMID:28861469

An electromechanical Ising Hamiltonian.

PubMed

Mahboob, Imran; Okamoto, Hajime; Yamaguchi, Hiroshi

2016-06-01

Solving intractable mathematical problems in simulators composed of atoms, ions, photons, or electrons has recently emerged as a subject of intense interest. We extend this concept to phonons that are localized in spectrally pure resonances in an electromechanical system that enables their interactions to be exquisitely fashioned via electrical means. We harness this platform to emulate the Ising Hamiltonian whose spin 1/2 particles are replicated by the phase bistable vibrations from the parametric resonances of multiple modes. The coupling between the mechanical spins is created by generating two-mode squeezed states, which impart correlations between modes that can imitate a random, ferromagnetic state or an antiferromagnetic state on demand. These results suggest that an electromechanical simulator could be built for the Ising Hamiltonian in a nontrivial configuration, namely, for a large number of spins with multiple degrees of coupling.

Spin diffusion and torques in disordered antiferromagnets

NASA Astrophysics Data System (ADS)

Manchon, Aurelien

2017-03-01

We have developed a drift-diffusion equation of spin transport in collinear bipartite metallic antiferromagnets. Starting from a model tight-binding Hamiltonian, we obtain the quantum kinetic equation within Keldysh formalism and expand it to the lowest order in spatial gradient using Wigner expansion method. In the diffusive limit, these equations track the spatio-temporal evolution of the spin accumulations and spin currents on each sublattice of the antiferromagnet. We use these equations to address the nature of the spin transfer torque in (i) a spin-valve composed of a ferromagnet and an antiferromagnet, (ii) a metallic bilayer consisting of an antiferromagnet adjacent to a heavy metal possessing spin Hall effect, and in (iii) a single antiferromagnet possessing spin Hall effect. We show that the latter can experience a self-torque thanks to the non-vanishing spin Hall effect in the antiferromagnet.

Next-to-next-to-leading order gravitational spin-orbit coupling via the effective field theory for spinning objects in the post-Newtonian scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levi, Michele; Steinhoff, Jan, E-mail: michele.levi@upmc.fr, E-mail: jan.steinhoff@aei.mpg.de

2016-01-01

We implement the effective field theory for gravitating spinning objects in the post-Newtonian scheme at the next-to-next-to-leading order level to derive the gravitational spin-orbit interaction potential at the third and a half post-Newtonian order for rapidly rotating compact objects. From the next-to-next-to-leading order interaction potential, which we obtain here in a Lagrangian form for the first time, we derive straightforwardly the corresponding Hamiltonian. The spin-orbit sector constitutes the most elaborate spin dependent sector at each order, and accordingly we encounter a proliferation of the relevant Feynman diagrams, and a significant increase of the computational complexity. We present in detail themore » evaluation of the interaction potential, going over all contributing Feynman diagrams. The computation is carried out in terms of the ''nonrelativistic gravitational'' fields, which are advantageous also in spin dependent sectors, together with the various gauge choices included in the effective field theory for gravitating spinning objects, which also optimize the calculation. In addition, we automatize the effective field theory computations, and carry out the automated computations in parallel. Such automated effective field theory computations would be most useful to obtain higher order post-Newtonian corrections. We compare our Hamiltonian to the ADM Hamiltonian, and arrive at a complete agreement between the ADM and effective field theory results. Finally, we provide Hamiltonians in the center of mass frame, and complete gauge invariant relations among the binding energy, angular momentum, and orbital frequency of an inspiralling binary with generic compact spinning components to third and a half post-Newtonian order. The derivation presented here is essential to obtain further higher order post-Newtonian corrections, and to reach the accuracy level required for the successful detection of gravitational radiation.« less

Algebraic approach to electronic spectroscopy and dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Toutounji, Mohamad

Lie algebra, Zassenhaus, and parameter differentiation techniques are utilized to break up the exponential of a bilinear Hamiltonian operator into a product of noncommuting exponential operators by the virtue of the theory of Wei and Norman [J. Math. Phys. 4, 575 (1963); Proc. Am. Math. Soc., 15, 327 (1964)]. There are about three different ways to find the Zassenhaus exponents, namely, binomial expansion, Suzuki formula, and q-exponential transformation. A fourth, and most reliable method, is provided. Since linearly displaced and distorted (curvature change upon excitation/emission) Hamiltonian and spin-boson Hamiltonian may be classified as bilinear Hamiltonians, the presented algebraic algorithm (exponentialmore » operator disentanglement exploiting six-dimensional Lie algebra case) should be useful in spin-boson problems. The linearly displaced and distorted Hamiltonian exponential is only treated here. While the spin-boson model is used here only as a demonstration of the idea, the herein approach is more general and powerful than the specific example treated. The optical linear dipole moment correlation function is algebraically derived using the above mentioned methods and coherent states. Coherent states are eigenvectors of the bosonic lowering operator a and not of the raising operator a{sup +}. While exp(a{sup +}) translates coherent states, exp(a{sup +}a{sup +}) operation on coherent states has always been a challenge, as a{sup +} has no eigenvectors. Three approaches, and the results, of that operation are provided. Linear absorption spectra are derived, calculated, and discussed. The linear dipole moment correlation function for the pure quadratic coupling case is expressed in terms of Legendre polynomials to better show the even vibronic transitions in the absorption spectrum. Comparison of the present line shapes to those calculated by other methods is provided. Franck-Condon factors for both linear and quadratic couplings are exactly accounted for by the herein calculated linear absorption spectra. This new methodology should easily pave the way to calculating the four-point correlation function, F({tau}{sub 1},{tau}{sub 2},{tau}{sub 3},{tau}{sub 4}), of which the optical nonlinear response function may be procured, as evaluating F({tau}{sub 1},{tau}{sub 2},{tau}{sub 3},{tau}{sub 4}) is only evaluating the optical linear dipole moment correlation function iteratively over different time intervals, which should allow calculating various optical nonlinear temporal/spectral signals.« less

Duality and integrability: Electromagnetism, linearized gravity, and massless higher spin gauge fields as bi-Hamiltonian systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnich, Glenn; Troessaert, Cedric

2009-04-15

In the reduced phase space of electromagnetism, the generator of duality rotations in the usual Poisson bracket is shown to generate Maxwell's equations in a second, much simpler Poisson bracket. This gives rise to a hierarchy of bi-Hamiltonian evolution equations in the standard way. The result can be extended to linearized Yang-Mills theory, linearized gravity, and massless higher spin gauge fields.

Mobile spin impurity in an optical lattice

NASA Astrophysics Data System (ADS)

Duncan, C. W.; Bellotti, F. F.; Öhberg, P.; Zinner, N. T.; Valiente, M.

2017-07-01

We investigate the Fermi polaron problem in a spin-1/2 Fermi gas in an optical lattice for the limit of both strong repulsive contact interactions and one dimension. In this limit, a polaronic-like behaviour is not expected, and the physics is that of a magnon or impurity. While the charge degrees of freedom of the system are frozen, the resulting tight-binding Hamiltonian for the impurity’s spin exhibits an intriguing structure that strongly depends on the filling factor of the lattice potential. This filling dependency also transfers to the nature of the interactions for the case of two magnons and the important spin balanced case. At low filling, and up until near unit filling, the single impurity Hamiltonian faithfully reproduces a single-band, quasi-homogeneous tight-binding problem. As the filling is increased and the second band of the single particle spectrum of the periodic potential is progressively filled, the impurity Hamiltonian, at low energies, describes a single particle trapped in a multi-well potential. Interestingly, once the first two bands are fully filled, the impurity Hamiltonian is a near-perfect realisation of the Su-Schrieffer-Heeger model. Our studies, which go well beyond the single-band approximation, that is, the Hubbard model, pave the way for the realisation of interacting one-dimensional models of condensed matter physics.

The Renner-Teller effect in HCCCl(+)(X̃(2)Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations.

PubMed

Sun, Wei; Dai, Zuyang; Wang, Jia; Mo, Yuxiang

2015-05-21

The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm(-1) above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H-C≡C bending mode (ε4), Cl-C≡C bending mode (ε5), the cross-mode vibronic coupling (ε45) of the two bending vibrations, and their vibrational frequencies (ω4 and ω5) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H-C≡C bending (ε4) mode is strong, while the RT effect in the Cl-C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm(-1).

Advances in Theory of Solid-State Nuclear Magnetic Resonance.

PubMed

Mananga, Eugene S; Moghaddasi, Jalil; Sana, Ajaz; Akinmoladun, Andrew; Sadoqi, Mostafa

Recent advances in theory of solid state nuclear magnetic resonance (NMR) such as Floquet-Magnus expansion and Fer expansion, address alternative methods for solving a time-dependent linear differential equation which is a central problem in quantum physics in general and solid-state NMR in particular. The power and the salient features of these theoretical approaches that are helpful to describe the time evolution of the spin system at all times are presented. This review article presents a broad view of manipulations of spin systems in solid-state NMR, based on milestones theories including the average Hamiltonian theory and the Floquet theory, and the approaches currently developing such as the Floquet-Magnus expansion and the Fer expansion. All these approaches provide procedures to control and describe the spin dynamics in solid-state NMR. Applications of these theoretical methods to stroboscopic and synchronized manipulations, non-synchronized experiments, multiple incommensurated frequencies, magic-angle spinning samples, are illustrated. We also reviewed the propagators of these theories and discussed their convergences. Note that the FME is an extension of the popular Magnus Expansion and Average Hamiltonian Theory. It aims is to bridge the AHT to the Floquet Theorem but in a more concise and efficient formalism. Calculations can then be performed in a finite-dimensional Hilbert space instead of an infinite dimensional space within the so-called Floquet theory. We expected that the FME will provide means for more accurate and efficient spin dynamics simulation and for devising new RF pulse sequence.

Lattice Virasoro algebra and corner transfer matrices in the Baxter eight-vertex model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Itoyama, H.; Thacker, H.B.

1987-04-06

A lattice Virasoro algebra is constructed for the Baxter eight-vertex model. The operator L/sub 0/ is obtained from the logarithm of the corner transfer matrix and is given by the first moment of the XYZ spin-chain Hamiltonian. The algebra is valid even when the Hamiltonian includes a mass term, in which case it represents lattice coordinate transformations which distinguish between even and odd sublattices. We apply the quantum inverse scattering method to demonstrate that the Virasoro algebra follows from the Yang-Baxter relations.

Finite-Temperature Entanglement Dynamics in an Anisotropic Two-Qubit Heisenberg Spin Chain

NASA Astrophysics Data System (ADS)

Chen, Tao; Shan, Chuanjia; Li, Jinxing; Liu, Tangkun; Huang, Yanxia; Li, Hong

2010-07-01

This paper investigates the entanglement dynamics of an anisotropic two-qubit Heisenberg spin chain in the presence of decoherence at finite temperature. The time evolution of the concurrence is studied for different initial Werner states. The influences of initial purity, finite temperature, spontaneous decay and Hamiltonian on the entanglement evolution are analyzed in detail. Our calculations show that the finite temperature restricts the evolution of the entanglement all the time when the Hamiltonian improves it and the spontaneous decay to the reservoirs can produce quantum entanglement with the anisotropy of spin-spin interaction. Finally, the steady-state concurrence which may remain non-zero for low temperature is also given.

Symmetric rotating-wave approximation for the generalized single-mode spin-boson system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albert, Victor V.; Scholes, Gregory D.; Brumer, Paul

2011-10-15

The single-mode spin-boson model exhibits behavior not included in the rotating-wave approximation (RWA) in the ultra and deep-strong coupling regimes, where counter-rotating contributions become important. We introduce a symmetric rotating-wave approximation that treats rotating and counter-rotating terms equally, preserves the invariances of the Hamiltonian with respect to its parameters, and reproduces several qualitative features of the spin-boson spectrum not present in the original rotating-wave approximation both off-resonance and at deep-strong coupling. The symmetric rotating-wave approximation allows for the treatment of certain ultra- and deep-strong coupling regimes with similar accuracy and mathematical simplicity as does the RWA in the weak-coupling regime.more » Additionally, we symmetrize the generalized form of the rotating-wave approximation to obtain the same qualitative correspondence with the addition of improved quantitative agreement with the exact numerical results. The method is readily extended to higher accuracy if needed. Finally, we introduce the two-photon parity operator for the two-photon Rabi Hamiltonian and obtain its generalized symmetric rotating-wave approximation. The existence of this operator reveals a parity symmetry similar to that in the Rabi Hamiltonian as well as another symmetry that is unique to the two-photon case, providing insight into the mathematical structure of the two-photon spectrum, significantly simplifying the numerics, and revealing some interesting dynamical properties.« less

Universal Binding and Recoil Corrections to Bound State g Factors in Hydrogenlike Ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eides, Michael I.; Martin, Timothy J. S.

2010-09-03

The leading relativistic and recoil corrections to bound state g factors of particles with arbitrary spin are calculated. It is shown that these corrections are universal for any spin and depend only on the free particle gyromagnetic ratios. To prove this universality we develop nonrelativistic quantum electrodynamics (NRQED) for charged particles with an arbitrary spin. The coefficients in the NRQED Hamiltonian for higher spin particles are determined only by the requirements of Lorentz invariance and local charge conservation in the respective relativistic theory. For spin one charged particles, the NRQED Hamiltonian follows from the renormalizable QED of the charged vectormore » bosons. We show that universality of the leading relativistic and recoil corrections can be explained with the help of the Bargmann-Michael-Telegdi equation.« less

Time evolution of a pair of distinguishable interacting spins subjected to controllable and noisy magnetic fields

NASA Astrophysics Data System (ADS)

Grimaudo, R.; Belousov, Yu.; Nakazato, H.; Messina, A.

2018-05-01

The quantum dynamics of a Jˆ2 =(jˆ1 +jˆ2) 2-conserving Hamiltonian model describing two coupled spins jˆ1 and jˆ2 under controllable and fluctuating time-dependent magnetic fields is investigated. Each eigenspace of Jˆ2 is dynamically invariant and the Hamiltonian of the total system restricted to any one of such (j1 +j2) - |j1 -j2 | + 1 eigenspaces, possesses the SU(2) structure of the Hamiltonian of a single fictitious spin acted upon by the total magnetic field. We show that such a reducibility holds regardless of the time dependence of the externally applied field as well as of the statistical properties of the noise, here represented as a classical fluctuating magnetic field. The time evolution of the joint transition probabilities of the two spins jˆ1 and jˆ2 between two prefixed factorized states is examined, bringing to light peculiar dynamical properties of the system under scrutiny. When the noise-induced non-unitary dynamics of the two coupled spins is properly taken into account, analytical expressions for the joint Landau-Zener transition probabilities are reported. The possibility of extending the applicability of our results to other time-dependent spin models is pointed out.

A Rigorous Theory of Many-Body Prethermalization for Periodically Driven and Closed Quantum Systems

NASA Astrophysics Data System (ADS)

Abanin, Dmitry; De Roeck, Wojciech; Ho, Wen Wei; Huveneers, François

2017-09-01

Prethermalization refers to the transient phenomenon where a system thermalizes according to a Hamiltonian that is not the generator of its evolution. We provide here a rigorous framework for quantum spin systems where prethermalization is exhibited for very long times. First, we consider quantum spin systems under periodic driving at high frequency {ν}. We prove that up to a quasi-exponential time {τ_* ˜ e^{c ν/log^3 ν}}, the system barely absorbs energy. Instead, there is an effective local Hamiltonian {\\widehat D} that governs the time evolution up to {τ_*}, and hence this effective Hamiltonian is a conserved quantity up to {τ_*}. Next, we consider systems without driving, but with a separation of energy scales in the Hamiltonian. A prime example is the Fermi-Hubbard model where the interaction U is much larger than the hopping J. Also here we prove the emergence of an effective conserved quantity, different from the Hamiltonian, up to a time {τ_*} that is (almost) exponential in {U/J}.

Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model.

PubMed

Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Chen, Chun-Nan; Wang, Wan-Tsang; Hsu, Yu-Chi; Ren, Chung-Yuan; Lee, Meng-En; Wu, Chieh-Lung; Gau, Ming-Hong

2012-10-17

We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion k at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

Deep neural networks for direct, featureless learning through observation: The case of two-dimensional spin models

NASA Astrophysics Data System (ADS)

Mills, Kyle; Tamblyn, Isaac

2018-03-01

We demonstrate the capability of a convolutional deep neural network in predicting the nearest-neighbor energy of the 4 ×4 Ising model. Using its success at this task, we motivate the study of the larger 8 ×8 Ising model, showing that the deep neural network can learn the nearest-neighbor Ising Hamiltonian after only seeing a vanishingly small fraction of configuration space. Additionally, we show that the neural network has learned both the energy and magnetization operators with sufficient accuracy to replicate the low-temperature Ising phase transition. We then demonstrate the ability of the neural network to learn other spin models, teaching the convolutional deep neural network to accurately predict the long-range interaction of a screened Coulomb Hamiltonian, a sinusoidally attenuated screened Coulomb Hamiltonian, and a modified Potts model Hamiltonian. In the case of the long-range interaction, we demonstrate the ability of the neural network to recover the phase transition with equivalent accuracy to the numerically exact method. Furthermore, in the case of the long-range interaction, the benefits of the neural network become apparent; it is able to make predictions with a high degree of accuracy, and do so 1600 times faster than a CUDA-optimized exact calculation. Additionally, we demonstrate how the neural network succeeds at these tasks by looking at the weights learned in a simplified demonstration.

Magnon Spin-Momentum Locking: Various Spin Vortices and Dirac magnons in Noncollinear Antiferromagnets.

PubMed

Okuma, Nobuyuki

2017-09-08

We generalize the concept of the spin-momentum locking to magnonic systems and derive the formula to calculate the spin expectation value for one-magnon states of general two-body spin Hamiltonians. We give no-go conditions for magnon spin to be independent of momentum. As examples of the magnon spin-momentum locking, we analyze a one-dimensional antiferromagnet with the Néel order and two-dimensional kagome lattice antiferromagnets with the 120° structure. We find that the magnon spin depends on its momentum even when the Hamiltonian has the z-axis spin rotational symmetry, which can be explained in the context of a singular band point or a U(1) symmetry breaking. A spin vortex in momentum space generated in a kagome lattice antiferromagnet has the winding number Q=-2, while the typical one observed in topological insulator surface states is characterized by Q=+1. A magnonic analogue of the surface states, the Dirac magnon with Q=+1, is found in another kagome lattice antiferromagnet. We also derive the sum rule for Q by using the Poincaré-Hopf index theorem.

Magnon Spin-Momentum Locking: Various Spin Vortices and Dirac magnons in Noncollinear Antiferromagnets

NASA Astrophysics Data System (ADS)

Okuma, Nobuyuki

2017-09-01

We generalize the concept of the spin-momentum locking to magnonic systems and derive the formula to calculate the spin expectation value for one-magnon states of general two-body spin Hamiltonians. We give no-go conditions for magnon spin to be independent of momentum. As examples of the magnon spin-momentum locking, we analyze a one-dimensional antiferromagnet with the Néel order and two-dimensional kagome lattice antiferromagnets with the 120° structure. We find that the magnon spin depends on its momentum even when the Hamiltonian has the z -axis spin rotational symmetry, which can be explained in the context of a singular band point or a U (1 ) symmetry breaking. A spin vortex in momentum space generated in a kagome lattice antiferromagnet has the winding number Q =-2 , while the typical one observed in topological insulator surface states is characterized by Q =+1 . A magnonic analogue of the surface states, the Dirac magnon with Q =+1 , is found in another kagome lattice antiferromagnet. We also derive the sum rule for Q by using the Poincaré-Hopf index theorem.

Theoretical research of the spin-Hamiltonian parameters for two rhombic W5+ centers in KTiOPO4 (KTP) crystal through a two-mechanism model

NASA Astrophysics Data System (ADS)

Mei, Yang; Chen, Bo-Wei; Wei, Chen-Fu; Zheng, Wen-Chen

2016-09-01

The high-order perturbation formulas based on the two-mechanism model are employed to calculate the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) for two approximately rhombic W5+ centers in KTiOPO4 (KTP) crystal. In the model, both the widely-applied crystal-field (CF) mechanism concerning the interactions of CF excited states with the ground state and the generally-neglected charge-transfer (CT) mechanism concerning the interactions of CT excited states with the ground state are included. The calculated results agree with the experimental values, and the signs of constants Ai are suggested. The calculations indicate that (i) for the high valence state dn ions in crystals, the contributions to spin-Hamiltonian parameters should take into account both the CF and CT mechanisms and (ii) the large g-shifts |Δgi | (=|gi-ge |, where ge≈ 2.0023) for W5+ centers in crystals are due to the large spin-orbit parameter of free W5+ ion.

Quantum statistics for a two-mode magnon system with microwave pumping: application to coupled ferromagnetic nanowires.

PubMed

Haghshenasfard, Zahra; Cottam, M G

2017-05-17

A microscopic (Hamiltonian-based) method for the quantum statistics of bosonic excitations in a two-mode magnon system is developed. Both the exchange and the dipole-dipole interactions, as well as the Zeeman term for an external applied field, are included in the spin Hamiltonian, and the model also contains the nonlinear effects due to parallel pumping and four-magnon interactions. The quantization of spin operators is achieved through the Holstein-Primakoff formalism, and then a coherent magnon state representation is used to study the occupation magnon number and the quantum statistical behaviour of the system. Particular attention is given to the cross correlation between the two coupled magnon modes in a ferromagnetic nanowire geometry formed by two lines of spins. Manipulation of the collapse-and-revival phenomena for the temporal evolution of the magnon number as well as the control of the cross correlation between the two magnon modes is demonstrated by tuning the parallel pumping field amplitude. The role of the four-magnon interactions is particularly interesting and leads to anti-correlation in some cases with coherent states.

Analytical slave-spin mean-field approach to orbital selective Mott insulators

NASA Astrophysics Data System (ADS)

Komijani, Yashar; Kotliar, Gabriel

2017-09-01

We use the slave-spin mean-field approach to study particle-hole symmetric one- and two-band Hubbard models in the presence of Hund's coupling interaction. By analytical analysis of the Hamiltonian, we show that the locking of the two orbitals vs orbital selective Mott transition can be formulated within a Landau-Ginzburg framework. By applying the slave-spin mean field to impurity problems, we are able to make a correspondence between impurity and lattice. We also consider the stability of the orbital selective Mott phase to the hybridization between the orbitals and study the limitations of the slave-spin method for treating interorbital tunnelings in the case of multiorbital Bethe lattices with particle-hole symmetry.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System.

PubMed

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-31

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian S_{z}I_{z} on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System

NASA Astrophysics Data System (ADS)

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-01

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian SzIz on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

Microwave Magnetic Materials for Radar and Signal Processing Devices - Thin Film and Bulk Oxides and Metals

DTIC Science & Technology

2007-11-29

films, (3) low field effective linewidth in polycrystalline ferrites, (4) Fermi-Pasta-Ulam recurrence for spin wave solitons in yttrium iron garnet...Fermi- Pasta-Ulam recurrence for spin wave solitons in yttrium iron garnet (YIG) film strips in a feedback ring system, (5) the Hamiltonian...XRD data. point in field was so small that field modulation and lock -in The FMR field is taken at the peak loss point in the (b) detection methods

Analytical recursive method to ascertain multisite entanglement in doped quantum spin ladders

NASA Astrophysics Data System (ADS)

Roy, Sudipto Singha; Dhar, Himadri Shekhar; Rakshit, Debraj; SenDe, Aditi; Sen, Ujjwal

2017-08-01

We formulate an analytical recursive method to generate the wave function of doped short-range resonating valence bond (RVB) states as a tool to efficiently estimate multisite entanglement as well as other physical quantities in doped quantum spin ladders. We prove that doped RVB ladder states are always genuine multipartite entangled. Importantly, our results show that within specific doping concentration and model parameter regimes, the doped RVB state essentially characterizes the trends of genuine multiparty entanglement in the exact ground states of the Hubbard model with large on-site interactions, in the limit that yields the t -J Hamiltonian.

Frame-dragging effect in the field of non rotating body due to unit gravimagnetic moment

NASA Astrophysics Data System (ADS)

Deriglazov, Alexei A.; Ramírez, Walberto Guzmán

2018-04-01

Nonminimal spin-gravity interaction through unit gravimagnetic moment leads to modified Mathisson-Papapetrou-Tulczyjew-Dixon equations with improved behavior in the ultrarelativistic limit. We present exact Hamiltonian of the resulting theory and compute an effective 1/c2-Hamiltonian and leading post-Newtonian corrections to the trajectory and spin. Gravimagnetic moment causes the same precession of spin S as a fictitious rotation of the central body with angular momentum J = M/m S. So the modified equations imply a number of qualitatively new effects, that could be used to test experimentally, whether a rotating body in general relativity has null or unit gravimagnetic moment.

Valley- and spin-filter in monolayer MoS2

NASA Astrophysics Data System (ADS)

Majidi, Leyla; Zare, Moslem; Asgari, Reza

2014-12-01

We propose a valley- and spin-filter based on a normal/ferromagnetic/normal molybdenum disulfide (MoS2) junction where the polarizations of the valley and the spin can be inverted by reversing the direction of the exchange field in the ferromagnetic region. By using a modified Dirac Hamiltonian and the scattering formalism, we find that the polarizations can be tuned by applying a gate voltage and changing the exchange field in the structure. We further demonstrate that the presence of a topological term (β) in the Hamiltonian results in an enhancement or a reduction of the charge conductance depending on the value of the exchange field.

Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO2 -4 clusters in K2CrO4 : Mn6 + crystal

NASA Astrophysics Data System (ADS)

Wang, Ning; Xie, Linhua

2017-12-01

In this paper, the spin-Hamiltonian parameters (g factors gx, gy, gz and hyperfine structure constants A Ax, Ay, Az) and the absorption spectrum of K2CrO4 : Mn6 + crystal are theoretically explained by using the high-order perturbation theory, the double-spin-orbit-coupling model theory and the double-mechanism theory (the crystal field mechanism and the charge-transfer (CT) mechanism). The calculation results show that the contribution of the CT mechanism cannot be neglected for Mn6 + ions in orthorhombic clusters with the ground state ?.

Quantum entanglement analysis of an optically excited coupling of two nuclear spins via a mediator: Combining the quantum concurrence and negativity

NASA Astrophysics Data System (ADS)

Fu, Chenghua; Hu, Zhanning

2018-03-01

In this paper, we investigate the characteristics of the nuclear spin entanglement generated by an intermedium with an optically excited triplet. Significantly, the interaction between the two nuclear spins presents to be a direct XY coupling in each of the effective subspace Hamiltonians which are obtained by applying a transformation on the natural Hamiltonian. The quantum concurrence and negativity are discussed to quantitatively describe the quantum entanglement, and a comparison between them can reveal the nature of their relationship. An innovative general equation describing the relationship between the concurrence and negativity is explicitly obtained.

Phase Diagram of Spin-1/2 Alternating Ferromagnetic Chain with XY-Like Anisotropy

NASA Astrophysics Data System (ADS)

Yoshida, Satoru; Okamoto, Kiyomi

1989-12-01

By the use of the numerical method we investigate the ground state phase diagram of spin-1/2 alternating ferromagnetic chain. We numerically diagonalized the Hamiltonian of finite systems (up to 20 spins) and analyzed the numerical data for various physical quantities using the finite size scaling and the extrapolation methods. The ground state is either the effective singlet (ES) state or the spin fluid (SF) state depending on the value of the alternation parameter δ and the anisotropy parameter \\varDelta{\\equiv}Jz/J\\bot(\\varDelta{=}{-}1 for the isotropic ferromagnetic case and \\varDelta{=}0 for the XY case). The phase diagram obtained in this work strongly stupports the theoretical studies of Kohmoto-den Nijs-Kadanoff and Okamoto-Sugiyama. We also discuss the critical properties near the ES-SF transition line.

EXPLICIT SYMPLECTIC-LIKE INTEGRATORS WITH MIDPOINT PERMUTATIONS FOR SPINNING COMPACT BINARIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luo, Junjie; Wu, Xin; Huang, Guoqing

2017-01-01

We refine the recently developed fourth-order extended phase space explicit symplectic-like methods for inseparable Hamiltonians using Yoshida’s triple product combined with a midpoint permuted map. The midpoint between the original variables and their corresponding extended variables at every integration step is readjusted as the initial values of the original variables and their corresponding extended ones at the next step integration. The triple-product construction is apparently superior to the composition of two triple products in computational efficiency. Above all, the new midpoint permutations are more effective in restraining the equality of the original variables and their corresponding extended ones at each integration step thanmore » the existing sequent permutations of momenta and coordinates. As a result, our new construction shares the benefit of implicit symplectic integrators in the conservation of the second post-Newtonian Hamiltonian of spinning compact binaries. Especially for the chaotic case, it can work well, but the existing sequent permuted algorithm cannot. When dissipative effects from the gravitational radiation reaction are included, the new symplectic-like method has a secular drift in the energy error of the dissipative system for the orbits that are regular in the absence of radiation, as an implicit symplectic integrator does. In spite of this, it is superior to the same-order implicit symplectic integrator in accuracy and efficiency. The new method is particularly useful in discussing the long-term evolution of inseparable Hamiltonian problems.« less

Classification of three-state Hamiltonians solvable by the coordinate Bethe ansatz

NASA Astrophysics Data System (ADS)

Crampé, N.; Frappat, L.; Ragoucy, E.

2013-10-01

We classify ‘all’ Hamiltonians with rank 1 symmetry and nearest-neighbour interactions, acting on a periodic three-state spin chain, and solvable through (generalization of) the coordinate Bethe ansatz (CBA). In this way we obtain four multi-parametric extensions of the known 19-vertex Hamiltonians (such as Zamolodchikov-Fateev, Izergin-Korepin and Bariev Hamiltonians). Apart from the 19-vertex Hamiltonians, there exist 17-vertex and 14-vertex Hamiltonians that cannot be viewed as subcases of the 19-vertex ones. In the case of 17-vertex Hamiltonians, we get a generalization of the genus 5 special branch found by Martins, plus three new ones. We also get two 14-vertex Hamiltonians. We solve all these Hamiltonians using CBA, and provide their spectrum, eigenfunctions and Bethe equations. Special attention is given to provide the specifications of our multi-parametric Hamiltonians that give back known Hamiltonians.

Low-Field Nuclear Polarization Using Nitrogen Vacancy Centers in Diamonds

NASA Astrophysics Data System (ADS)

Hovav, Y.; Naydenov, B.; Jelezko, F.; Bar-Gill, N.

2018-02-01

It was recently demonstrated that bulk nuclear polarization can be obtained using nitrogen vacancy (NV) color centers in diamonds, even at ambient conditions. This is based on the optical polarization of the NV electron spin, and using several polarization transfer methods. One such method is the nuclear orientation via electron spin locking (NOVEL) sequence, where a spin-locked sequence is applied on the NV spin, with a microwave power equal to the nuclear precession frequency. This was performed at relatively high fields, to allow for both polarization transfer and noise decoupling. As a result, this scheme requires accurate magnetic field alignment in order preserve the NV properties. Such a requirement may be undesired or impractical in many practical scenarios. Here we present a new sequence, termed the refocused NOVEL, which can be used for polarization transfer (and detection) even at low fields. Numerical simulations are performed, taking into account both the spin Hamiltonian and spin decoherence, and we show that, under realistic parameters, it can outperform the NOVEL sequence.

Tilting Styx and Nix but not Uranus with a Spin-Precession-Mean-motion resonance

NASA Astrophysics Data System (ADS)

Quillen, Alice C.; Chen, Yuan-Yuan; Noyelles, Benoît; Loane, Santiago

2018-02-01

A Hamiltonian model is constructed for the spin axis of a planet perturbed by a nearby planet with both planets in orbit about a star. We expand the planet-planet gravitational potential perturbation to first order in orbital inclinations and eccentricities, finding terms describing spin resonances involving the spin precession rate and the two planetary mean motions. Convergent planetary migration allows the spinning planet to be captured into spin resonance. With initial obliquity near zero, the spin resonance can lift the planet's obliquity to near 90° or 180° depending upon whether the spin resonance is first or zeroth order in inclination. Past capture of Uranus into such a spin resonance could give an alternative non-collisional scenario accounting for Uranus's high obliquity. However, we find that the time spent in spin resonance must be so long that this scenario cannot be responsible for Uranus's high obliquity. Our model can be used to study spin resonance in satellite systems. Our Hamiltonian model explains how Styx and Nix can be tilted to high obliquity via outward migration of Charon, a phenomenon previously seen in numerical simulations.

H and H2 NMR properties in amorphous hydrogenated silicon (a-Si:H)

NASA Astrophysics Data System (ADS)

Lee, Sook

1986-07-01

It is shown that the basic NMR properties of ortho-H2 molecules with a rotational angular momentum J and a spin angular momentum I under the influence of a completely asymmetric crystalline field in an amorphous matrix can be described by an effective nuclear spin Hamiltonian which contains only the nuclear spin angular momentum operators (Ii), but is independent of the molecular rotational angular momentum operators (Ji). By directly applying the existing magnetic-resonance theories to this effective nuclear spin Hamiltonian, a simple description is presented for various static and dynamic NMR properties of the ortho-H2 NMR centers in amorphous hydrogenated silicon (a-Si:H), thereby resolving many difficulties and uncertainties encountered in understanding and explaining the H and H2 NMR observations in a-Si:H.

Quantum critical spin-2 chain with emergent SU(3) symmetry.

PubMed

Chen, Pochung; Xue, Zhi-Long; McCulloch, I P; Chung, Ming-Chiang; Huang, Chao-Chun; Yip, S-K

2015-04-10

We study the quantum critical phase of an SU(2) symmetric spin-2 chain obtained from spin-2 bosons in a one-dimensional lattice. We obtain the scaling of the finite-size energies and entanglement entropy by exact diagonalization and density-matrix renormalization group methods. From the numerical results of the energy spectra, central charge, and scaling dimension we identify the conformal field theory describing the whole critical phase to be the SU(3)_{1} Wess-Zumino-Witten model. We find that, while the Hamiltonian is only SU(2) invariant, in this critical phase there is an emergent SU(3) symmetry in the thermodynamic limit.

Spin-curvature interaction from curved Dirac equation: Application to single-wall carbon nanotubes

NASA Astrophysics Data System (ADS)

Zhang, Kai; Zhang, Erhu; Chen, Huawei; Zhang, Shengli

2017-06-01

The spin-curvature interaction (SCI) and its effects are investigated based on curved Dirac equation. Through the low-energy approximation of curved Dirac equation, the Hamiltonian of SCI is obtained and depends on the geometry and spinor structure of manifold. We find that the curvature can be considered as field strength and couples with spin through Zeeman-like term. Then, we use dimension reduction to derive the local Hamiltonian of SCI for cylinder surface, which implies that the effective Hamiltonian of single-wall carbon nanotubes results from the geometry and spinor structure of lattice and includes two types of interactions: one does not break any symmetries of the lattice and only shifts the Dirac points for all nanotubes, while the other one does and opens the gaps except for armchair nanotubes. At last, analytical expressions of the band gaps and the shifts of their positions induced by curvature are given for metallic nanotubes. These results agree well with experiments and can be verified experimentally.

Investigation of a driven fermionic system and detecting chiral edge modes in an optical lattice

NASA Astrophysics Data System (ADS)

Görg, Frederik; Messer, Michael; Jotzu, Gregor; Sandholzer, Kilian; Desbuquois, Rémi; Goldman, Nathan; Esslinger, Tilman

2017-04-01

Periodically driven systems of ultracold fermions in optical lattices allow to implement a large variety of effective Hamiltonians through Floquet engineering. An important question is whether this method can be extended to interacting systems. We investigate driven two-body systems in an array of double wells and measure the double occupancy and the spin-spin correlator in the large frequency limit and when driving resonantly to an energy scale of the underlying static Hamiltonian. We analyze whether the emerging states of the driven system can be adiabatically connected to states in the unshaken lattice. In addition, we measure the amplitude of the micromotion which describes the short time dynamics of the system and compare it directly to theory. In another context we propose a method to create topological interfaces and detect chiral edge modes in a two dimensional optical lattice. We illustrate this through an optical lattice realization of the Haldane model for cold atoms, where an additional spatially-varying lattice potential induces distinct topological phases in separated regions of space.

Exchange and spin-orbit induced phenomena in diluted (Ga,Mn)As from first principles

NASA Astrophysics Data System (ADS)

Kudrnovský, J.; Drchal, V.; Turek, I.

2016-08-01

Physical properties induced by exchange interactions (Curie temperature and spin stiffness) and spin-orbit coupling (anomalous Hall effect, anisotropic magnetoresistance, and Gilbert damping) in the diluted (Ga,Mn)As ferromagnetic semiconductor are studied from first principles. Recently developed Kubo-Bastin transport theory and nonlocal torque operator formulation of the Gilbert damping as formulated in the tight-binding linear muffin-tin orbital method are used. The first-principles Liechtenstein mapping is employed to construct an effective Heisenberg Hamiltonian and to estimate Curie temperature and spin stiffness in the real-space random-phase approximation. Good agreement of calculated physical quantities with experiments on well-annealed samples containing only a small amount of compensating defects is obtained.

Effects of spin-orbit coupling and many-body correlations in STM transport through copper phthalocyanine.

PubMed

Siegert, Benjamin; Donarini, Andrea; Grifoni, Milena

2015-01-01

The interplay of exchange correlations and spin-orbit interaction (SOI) on the many-body spectrum of a copper phtalocyanine (CuPc) molecule and their signatures in transport are investigated. We first derive a minimal model Hamiltonian in a basis of frontier orbitals that is able to reproduce experimentally observed singlet-triplet splittings. In a second step SOI effects are included perturbatively. Major consequences of the SOI are the splitting of former degenerate levels and a magnetic anisotropy, which can be captured by an effective low-energy spin Hamiltonian. We show that scanning tunneling microscopy-based magnetoconductance measurements can yield clear signatures of both these SOI-induced effects.

Rashba spin-orbit coupling for neutral atoms

NASA Astrophysics Data System (ADS)

Campbell, Daniel; Juzeliūnas, Gediminas; Spielman, Ian

2011-05-01

We theoretically describe a new class of atom-laser coupling schemes which lead to effective spin-orbit coupled Hamiltonians for ultra-cold neutral atoms. By properly setting the optical phases, a pair of degenerate spin states emerge as the lowest energy states in the spectrum, and are thus immune to collisionally induced decay. These schemes use N cyclically coupled ground or metastable internal states but we will specialize to the four-level case for this talk. Time permitting, we will describe a possible implementation of this scheme for 87Rb that adds a controllable Dresselhaus component to the effective Hamiltonian in a natural way. NSF through PFC at JQI, ARO with funds from Atomtronics MURI and DARPA OLE, STREP NAMEQUAM.

Block correlated second order perturbation theory with a generalized valence bond reference function.

PubMed

Xu, Enhua; Li, Shuhua

2013-11-07

The block correlated second-order perturbation theory with a generalized valence bond (GVB) reference (GVB-BCPT2) is proposed. In this approach, each geminal in the GVB reference is considered as a "multi-orbital" block (a subset of spin orbitals), and each occupied or virtual spin orbital is also taken as a single block. The zeroth-order Hamiltonian is set to be the summation of the individual Hamiltonians of all blocks (with explicit two-electron operators within each geminal) so that the GVB reference function and all excited configuration functions are its eigenfunctions. The GVB-BCPT2 energy can be directly obtained without iteration, just like the second order Mo̸ller-Plesset perturbation method (MP2), both of which are size consistent. We have applied this GVB-BCPT2 method to investigate the equilibrium distances and spectroscopic constants of 7 diatomic molecules, conformational energy differences of 8 small molecules, and bond-breaking potential energy profiles in 3 systems. GVB-BCPT2 is demonstrated to have noticeably better performance than MP2 for systems with significant multi-reference character, and provide reasonably accurate results for some systems with large active spaces, which are beyond the capability of all CASSCF-based methods.

A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a Σ3 state and a closed-shell molecule

NASA Astrophysics Data System (ADS)

Fawzy, Wafaa M.

2010-10-01

A FORTRAN code is developed for simulation and fitting the fine structure of a planar weakly-bonded open-shell complex that consists of a diatomic radical in a Σ3 electronic state and a diatomic or a polyatomic closed-shell molecule. The program sets up the proper total Hamiltonian matrix for a given J value and takes account of electron-spin-electron-spin, electron-spin rotation interactions, and the quartic and sextic centrifugal distortion terms within the complex. Also, R-dependence of electron-spin-electron-spin and electron-spin rotation couplings are considered. The code does not take account of effects of large-amplitude internal rotation of the diatomic radical within the complex. It is assumed that the complex has a well defined equilibrium geometry so that effects of large amplitude motion are negligible. Therefore, the computer code is suitable for a near-rigid rotor. Numerical diagonalization of the matrix provides the eigenvalues and the eigenfunctions that are necessary for calculating energy levels, frequencies, relative intensities of infrared or microwave transitions, and expectation values of the quantum numbers within the complex. Goodness of all the quantum numbers, with exception of J and parity, depends on relative sizes of the product of the rotational constants and quantum numbers (i.e. BJ, CJ, and AK), electron-spin-electron-spin, and electron-spin rotation couplings, as well as the geometry of the complex. Therefore, expectation values of the quantum numbers are calculated in the eigenfunctions basis of the complex. The computational time for the least squares fits has been significantly reduced by using the Hellman-Feynman theory for calculating the derivatives. The computer code is useful for analysis of high resolution infrared and microwave spectra of a planar near-rigid weakly-bonded open-shell complex that contains a diatomic fragment in a Σ3 electronic state and a closed-shell molecule. The computer program was successfully applied to analysis and fitting the observed high resolution infrared spectra of the O 2sbnd HF/O 2sbnd DF and O 2sbnd N 2O complexes. Test input file for simulation and fitting the high resolution infrared spectrum of the O 2sbnd DF complex is provided. Program summaryProgram title: TSIG_COMP Catalogue identifier: AEGM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 030 No. of bytes in distributed program, including test data, etc.: 51 663 Distribution format: tar.gz Programming language: Fortran 90, free format Computer: SGI Origin 3400, workstations and PCs Operating system: Linux, UNIX and Windows (see Restrictions below) RAM: Case dependent Classification: 16.2 Nature of problem: TSIG_COMP calculates frequencies, relative intensities, and expectation values of the various quantum numbers and parities of bound states involved in allowed ro-vibrational transitions in semi-rigid planar weakly-bonded open-shell complexes. The complexes of interest contain a free radical in a Σ3 state and a closed-shell partner, where the electron-spin-electron-spin interaction, electron-spin rotation interaction, and centrifugal forces significantly modify the spectral patterns. To date, ab initio methods are incapable of taking these effects into account to provide accurate predictions for the ro-vibrational energy levels of the complexes of interest. In the TSIG_COMP program, the problem is solved by using the proper effective Hamiltonian and molecular basis set. Solution method: The program uses a Hamiltonian operator that takes into account vibration, end-over-end rotation, electron-spin-electron-spin and electron-spin rotation interactions as well as the various centrifugal distortion terms. The Hamiltonian operator and the molecular basis set are used to set up the Hamiltonian matrix in the inertial axis system of the complex of interest. Diagonalization of the Hamiltonian matrix provides the eigenvalues and the eigenfunctions for the bound ro-vibrational states. These eigenvalues and eigenfunctions are used to calculate frequencies and relative intensities of the allowed infrared or microwave transitions as well as expectation values of all the quantum numbers and parities of states involved in the transitions. The program employs the method of least squares fits to fit the observed frequencies to the calculated frequencies to provide the molecular parameters that determine the geometry of the complex of interest. Restrictions: The number of transitions and parameters included in the fits is limited to 80 parameters and 200 transitions. However, these numbers can be increased by adjusting dimensions of the arrays (not recommended). Running the program under MS windows is recommended for simulations of any number of transitions and for fitting a relatively small number of parameters and transitions (maximum 15 parameters and 82 transitions), for fitting larger number of parameters run time error may occur. Because spectra of weakly bonded complexes are recorded at low temperatures, in most of cases fittings can be performed under MS windows. Running time: Problem-dependent. The provided test input for Linux fits 82 transitions and 21 parameters, the actual run time is 62 minutes. The provided test input file for MS windows fits 82 transitions and 15 parameters; the actual runtime is 5 minutes.

High-spin level structure and Ground-state phase transition in the odd-mass 103-109Rh isotopes in the framework of exactly solvable sdg interacting boson-fermion model

NASA Astrophysics Data System (ADS)

Ghapanvari, M.; Ghorashi, A. H.; Ranjbar, Z.; Jafarizadeh, M. A.

2018-03-01

In this article, the negative-parity states in the odd-mass 103 - 109Rh isotopes in terms of the sd and sdg interacting-boson fermion models were studied. The transitional interacting boson-fermion model Hamiltonians in sd and sdg-IBFM versions based on affine SU (1 , 1) Lie Algebra were employed to describe the evolution from the spherical to deformed gamma unstable shapes along with the chain of Rh isotopes. In this method, sdg-IBFM Hamiltonian, which is a three level pairing Hamiltonian was determined easily via the exactly solvable method. Some observables of the shape phase transitions such as energy levels, the two neutron separation energies, signature splitting of the γ-vibrational band, the α-decay and double β--decay energies were calculated and examined for these isotopes. The present calculation correctly reproduces the spherical to gamma-soft phase transition in the Rh isotopes. Some comparisons were made with sd-IBFM.

An efficient approach to CI: General matrix element formulas for spin-coupled particle-hole excitations

NASA Astrophysics Data System (ADS)

Tavan, Paul; Schulten, Klaus

1980-03-01

A new, efficient algorithm for the evaluation of the matrix elements of the CI Hamiltonian in the basis of spin-coupled ν-fold excitations (over orthonormal orbitals) is developed for even electron systems. For this purpose we construct an orthonormal, spin-adapted CI basis in the framework of second quantization. As a prerequisite, spin and space parts of the fermion operators have to be separated; this makes it possible to introduce the representation theory of the permutation group. The ν-fold excitation operators are Serber spin-coupled products of particle-hole excitations. This construction is also designed for CI calculations from multireference (open-shell) states. The 2N-electron Hamiltonian is expanded in terms of spin-coupled particle-hole operators which map any ν-fold excitation on ν-, and ν±1-, and ν±2-fold excitations. For the calculation of the CI matrix this leaves one with only the evaluation of overlap matrix elements between spin-coupled excitations. This leads to a set of ten general matrix element formulas which contain Serber representation matrices of the permutation group Sν×Sν as parameters. Because of the Serber structure of the CI basis these group-theoretical parameters are kept to a minimum such that they can be stored readily in the central memory of a computer for ν?4 and even for higher excitations. As the computational effort required to obtain the CI matrix elements from the general formulas is very small, the algorithm presented appears to constitute for even electron systems a promising alternative to existing CI methods for multiply excited configurations, e.g., the unitary group approach. Our method makes possible the adaptation of spatial symmetries and the selection of any subset of configurations. The algorithm has been implemented in a computer program and tested extensively for ν?4 and singlet ground and excited states.

Study of Y and Lu iron garnets using Bethe-Peierls-Weiss method

NASA Astrophysics Data System (ADS)

Goveas, Neena; Mukhopadhyay, G.; Mukhopadhyay, P.

1994-11-01

We study here the magnetic properties of Y- and Lu- Iron Garnets using the Bethe- Peierls-Weiss method modified to suit complex systems like these Garnets. We consider these Garnets as described by Heisenberg Hamiltonian with two sublattices (a,d) and determine the exchange interaction parameters Jad, Jaa and Jdd by matching the exerimental susceptibility curves. We find Jaa and Jdd to be much smaller than those determined by Néel theory, and consistent with those obtained by the study of spin wave spectra; the spin wave dispersion relation constant obtained using these parameters gives good agreement with the experimental values.

Spin-lattice relaxation of individual solid-state spins

NASA Astrophysics Data System (ADS)

Norambuena, A.; Muñoz, E.; Dinani, H. T.; Jarmola, A.; Maletinsky, P.; Budker, D.; Maze, J. R.

2018-03-01

Understanding the effect of vibrations on the relaxation process of individual spins is crucial for implementing nanosystems for quantum information and quantum metrology applications. In this work, we present a theoretical microscopic model to describe the spin-lattice relaxation of individual electronic spins associated to negatively charged nitrogen-vacancy centers in diamond, although our results can be extended to other spin-boson systems. Starting from a general spin-lattice interaction Hamiltonian, we provide a detailed description and solution of the quantum master equation of an electronic spin-one system coupled to a phononic bath in thermal equilibrium. Special attention is given to the dynamics of one-phonon processes below 1 K where our results agree with recent experimental findings and analytically describe the temperature and magnetic-field scaling. At higher temperatures, linear and second-order terms in the interaction Hamiltonian are considered and the temperature scaling is discussed for acoustic and quasilocalized phonons when appropriate. Our results, in addition to confirming a T5 temperature dependence of the longitudinal relaxation rate at higher temperatures, in agreement with experimental observations, provide a theoretical background for modeling the spin-lattice relaxation at a wide range of temperatures where different temperature scalings might be expected.

Effective spin physics in two-dimensional cavity QED arrays

NASA Astrophysics Data System (ADS)

Minář, Jiří; Güneş Söyler, Şebnem; Rotondo, Pietro; Lesanovsky, Igor

2017-06-01

We investigate a strongly correlated system of light and matter in two-dimensional cavity arrays. We formulate a multimode Tavis-Cummings (TC) Hamiltonian for two-level atoms coupled to cavity modes and driven by an external laser field which reduces to an effective spin Hamiltonian in the dispersive regime. In one-dimension we provide an exact analytical solution. In two-dimensions, we perform mean-field study and large scale quantum Monte Carlo simulations of both the TC and the effective spin models. We discuss the phase diagram and the parameter regime which gives rise to frustrated interactions between the spins. We provide a quantitative description of the phase transitions and correlation properties featured by the system and we discuss graph-theoretical properties of the ground states in terms of graph colourings using Pólya’s enumeration theorem.

Quantum Hall effect in graphene with interface-induced spin-orbit coupling

NASA Astrophysics Data System (ADS)

Cysne, Tarik P.; Garcia, Jose H.; Rocha, Alexandre R.; Rappoport, Tatiana G.

2018-02-01

We consider an effective model for graphene with interface-induced spin-orbit coupling and calculate the quantum Hall effect in the low-energy limit. We perform a systematic analysis of the contribution of the different terms of the effective Hamiltonian to the quantum Hall effect (QHE). By analyzing the spin splitting of the quantum Hall states as a function of magnetic field and gate voltage, we obtain different scaling laws that can be used to characterize the spin-orbit coupling in experiments. Furthermore, we employ a real-space quantum transport approach to calculate the quantum Hall conductivity and investigate the robustness of the QHE to disorder introduced by hydrogen impurities. For that purpose, we combine first-principles calculations and a genetic algorithm strategy to obtain a graphene-only Hamiltonian that models the impurity.

Intuitive approach to the unified theory of spin relaxation

NASA Astrophysics Data System (ADS)

Szolnoki, Lénárd; Dóra, Balázs; Kiss, Annamária; Fabian, Jaroslav; Simon, Ferenc

2017-12-01

Spin relaxation is conventionally discussed using two different approaches for materials with and without inversion symmetry. The former is known as the Elliott-Yafet (EY) theory and for the latter the D'yakonov-Perel' (DP) theory applies. We discuss herein a simple and intuitive approach to demonstrate that the two seemingly disparate mechanisms are closely related. A compelling analogy between the respective Hamiltonians is presented, and that the usual derivation of spin-relaxation times, in the respective frameworks of the two theories, can be performed. The result also allows us to obtain less canonical spin-relaxation regimes, i.e. the generalization of the EY when the material has a large quasiparticle broadening, and the DP mechanism in ultrapure semiconductors. The method also allows a practical and intuitive numerical implementation of the spin-relaxation calculation, which is demonstrated for MgB2, which has anomalous spin-relaxation properties.

Analytical spectrum for a Hamiltonian of quantum dots with Rashba spin-orbit coupling

NASA Astrophysics Data System (ADS)

Dossa, Anselme F.; Avossevou, Gabriel Y. H.

2014-12-01

We determine the analytical solution for a Hamiltonian describing a confined charged particle in a quantum dot, including Rashba spin-orbit coupling and Zeeman splitting terms. The approach followed in this paper is straightforward and uses the symmetrization of the wave function's components. The eigenvalue problem for the Hamiltonian in Bargmann's Hilbert space reduces to a system of coupled first-order differential equations. Then we exploit the symmetry in the system to obtain uncoupled second-order differential equations, which are found to be the Whittaker-Ince limit of the confluent Heun equations. Analytical expressions as well as numerical results are obtained for the spectrum. One of the main features of such models, namely, the level splitting, is present through the spectrum obtained in this paper.

Many-body Quantum Control of a Spin-1 BEC

NASA Astrophysics Data System (ADS)

Hoang, Thai; Anquez, Martin; Robbins, Bryce; Yang, Xiaoyun; Land, Benjamin; Hamley, Christopher; Chapman, Michael

2014-05-01

Spin-1 condensates provide a useful platform for investigations of atom squeezing, generation of non-Gaussian states, and dynamical control. We demonstrate dynamic control of a quantum many-body spin-1 system that is enabled by strong collisional interactions. In contrast to the usual single-particle quantum control techniques, the method demonstrated here is intrinsically many-body, exploiting the strong collisional interactions. The experiment uses a spin-1 87Rb condensate initialized in the | F = 1 , mF = 0 > polar state at a high magnetic field above the quantum phase transition, and then prepared in a coherent state using a rf rotation. The many-body control is implemented by time-varying the relative strength of the Zeeman and spin interaction energies of the condensate at multiples of the natural coherent oscillation frequency of the system. This is a parametric excitation method relying on time varying changes to the Hamiltonian. We will present our experimental results, which compare well to theory, and will discuss future directions and applications.

Using optimal control methods with constraints to generate singlet states in NMR

NASA Astrophysics Data System (ADS)

Rodin, Bogdan A.; Kiryutin, Alexey S.; Yurkovskaya, Alexandra V.; Ivanov, Konstantin L.; Yamamoto, Satoru; Sato, Kazunobu; Takui, Takeji

2018-06-01

A method is proposed for optimizing the performance of the APSOC (Adiabatic-Passage Spin Order Conversion) technique, which can be exploited in NMR experiments with singlet spin states. In this technique magnetization-to-singlet conversion (and singlet-to-magnetization conversion) is performed by using adiabatically ramped RF-fields. Optimization utilizes the GRAPE (Gradient Ascent Pulse Engineering) approach, in which for a fixed search area we assume monotonicity to the envelope of the RF-field. Such an approach allows one to achieve much better performance for APSOC; consequently, the efficiency of magnetization-to-singlet conversion is greatly improved as compared to simple model RF-ramps, e.g., linear ramps. We also demonstrate that the optimization method is reasonably robust to possible inaccuracies in determining NMR parameters of the spin system under study and also in setting the RF-field parameters. The present approach can be exploited in other NMR and EPR applications using adiabatic switching of spin Hamiltonians.

Mesoscopic Rings with Spin-Orbit Interactions

ERIC Educational Resources Information Center

Berche, Bertrand; Chatelain, Christophe; Medina, Ernesto

2010-01-01

A didactic description of charge and spin equilibrium currents on mesoscopic rings in the presence of spin-orbit interaction is presented. Emphasis is made on the non-trivial construction of the correct Hamiltonian in polar coordinates, the calculation of eigenvalues and eigenfunctions and the symmetries of the ground-state properties. Spin…

The bilinear-biquadratic model on the complete graph

NASA Astrophysics Data System (ADS)

Jakab, Dávid; Szirmai, Gergely; Zimborás, Zoltán

2018-03-01

We study the spin-1 bilinear-biquadratic model on the complete graph of N sites, i.e. when each spin is interacting with every other spin with the same strength. Because of its complete permutation invariance, this Hamiltonian can be rewritten as the linear combination of the quadratic Casimir operators of \

Nonlinear Bogolyubov-Valatin transformations: Two modes

NASA Astrophysics Data System (ADS)

Scharnhorst, K.; van Holten, J.-W.

2011-11-01

Extending our earlier study of nonlinear Bogolyubov-Valatin transformations (canonical transformations for fermions) for one fermionic mode, in the present paper, we perform a thorough study of general (nonlinear) canonical transformations for two fermionic modes. We find that the Bogolyubov-Valatin group for n=2 fermionic modes, which can be implemented by means of unitary SU(2n=4) transformations, is isomorphic to SO(6;R)/Z2. The investigation touches on a number of subjects. As a novelty from a mathematical point of view, we study the structure of nonlinear basis transformations in a Clifford algebra [specifically, in the Clifford algebra C(0,4)] entailing (supersymmetric) transformations among multivectors of different grades. A prominent algebraic role in this context is being played by biparavectors (linear combinations of products of Dirac matrices, quadriquaternions, sedenions) and spin bivectors (antisymmetric complex matrices). The studied biparavectors are equivalent to Eddington's E-numbers and can be understood in terms of the tensor product of two commuting copies of the division algebra of quaternions H. From a physical point of view, we present a method to diagonalize any arbitrary two-fermion Hamiltonians. Relying on Jordan-Wigner transformations for two-spin- {1}/{2} and single-spin- {3}/{2} systems, we also study nonlinear spin transformations and the related problem of diagonalizing arbitrary two-spin- {1}/{2} and single-spin- {3}/{2} Hamiltonians. Finally, from a calculational point of view, we pay due attention to explicit parametrizations of SU(4) and SO(6;R) matrices (of respective sizes 4×4 and 6×6) and their mutual relation.

Spectroscopic and magnetic properties of Fe2+ (3d6; S = 2) ions in Fe(NH4)2(SO4)2·6H2O - Modeling zero-field splitting and Zeeman electronic parameters by microscopic spin Hamiltonian approach

NASA Astrophysics Data System (ADS)

Zając, Magdalena; Rudowicz, Czesław; Ohta, Hitoshi; Sakurai, Takahiro

2018-03-01

Utilizing the package MSH/VBA, based on the microscopic spin Hamiltonian (MSH) approach, spectroscopic and magnetic properties of Fe2+ (3d6; S = 2) ions at (nearly) orthorhombic sites in Fe(NH4)2(SO4)2·6H2O (FASH) are modeled. The zero-field splitting (ZFS) parameters and the Zeeman electronic (Ze) factors are predicted for wide ranges of values of the microscopic parameters, i.e. the spin-orbit (λ), spin-spin (ρ) coupling constants, and the crystal-field (ligand-field) energy levels (Δi) within the 5D multiplet. This enables to consider the dependence of the ZFS parameters bkq (in the Stevens notation), or the conventional ones (e.g., D and E), and the Zeeman factors gi on λ, ρ, and Δi. By matching the theoretical SH parameters and the experimental ones measured by electron magnetic resonance (EMR), the values of λ, ρ, and Δi best describing Fe2+ ions in FASH are determined. The novel aspect is prediction of the fourth-rank ZFS parameters and the ρ(spin-spin)-related contributions, not considered in previous studies. The higher-order contributions to the second- and fourth-rank ZFSPs are found significant. The MSH predictions provide guidance for high-magnetic field and high-frequency EMR (HMF-EMR) measurements and enable assessment of suitability of FASH for application as high-pressure probes for HMF-EMR studies. The method employed here and the present results may be also useful for other structurally related Fe2+ (S = 2) systems.

Relative merits of rCW(A) and XiX heteronuclear spin decoupling in solid-state magic-angle-spinning NMR spectroscopy: A bimodal Floquet analysis.

PubMed

Equbal, Asif; Leskes, Michal; Nielsen, Niels Chr; Madhu, P K; Vega, Shimon

2016-02-01

We present a bimodal Floquet analysis of the recently introduced refocused continuous wave (rCW) solid-state NMR heteronuclear dipolar decoupling method and compare it with the similar looking X-inverse X (XiX) scheme. The description is formulated in the rf interaction frame and is valid for both finite and ideal π pulse rCW irradiation that forms the refocusing element in the rCW scheme. The effective heteronuclear dipolar coupling Hamiltonian up to first order is described. The analysis delineates the difference between the two sequences to different orders of their Hamiltonians for both diagonal and off-diagonal parts. All the resonance conditions observed in experiments and simulations have been characterised and their influence on residual line broadening is highlighted. The theoretical comparison substantiates the numerical simulations and experimental results to a large extent. Copyright © 2016 Elsevier Inc. All rights reserved.

Critical behavior of dissipative two-dimensional spin lattices

NASA Astrophysics Data System (ADS)

Rota, R.; Storme, F.; Bartolo, N.; Fazio, R.; Ciuti, C.

2017-04-01

We explore critical properties of two-dimensional lattices of spins interacting via an anisotropic Heisenberg Hamiltonian that are subject to incoherent spin flips. We determine the steady-state solution of the master equation for the density matrix via the corner-space renormalization method. We investigate the finite-size scaling and critical exponent of the magnetic linear susceptibility associated with a dissipative ferromagnetic transition. We show that the von Neumann entropy increases across the critical point, revealing a strongly mixed character of the ferromagnetic phase. Entanglement is witnessed by the quantum Fisher information, which exhibits a critical behavior at the transition point, showing that quantum correlations play a crucial role in the transition.

Anisotropic dielectric properties of two-dimensional matrix in pseudo-spin ferroelectric system

NASA Astrophysics Data System (ADS)

Kim, Se-Hun

2016-10-01

The anisotropic dielectric properties of a two-dimensional (2D) ferroelectric system were studied using the statistical calculation of the pseudo-spin Ising Hamiltonian model. It is necessary to delay the time for measurements of the observable and the independence of the new spin configuration under Monte Carlo sampling, in which the thermal equilibrium state depends on the temperature and size of the system. The autocorrelation time constants of the normalized relaxation function were determined by taking temperature and 2D lattice size into account. We discuss the dielectric constants of a two-dimensional ferroelectric system by using the Metropolis method in view of the Slater-Takagi defect energies.

Effective field theory for triaxially deformed nuclei

NASA Astrophysics Data System (ADS)

Chen, Q. B.; Kaiser, N.; Meißner, Ulf-G.; Meng, J.

2017-10-01

Effective field theory is generalized to investigate the rotational motion of triaxially deformed even-even nuclei. The Hamiltonian for the triaxial rotor is obtained up to next-to-leading order within the effective field theory formalism. Its applicability is examined by comparing with a five-dimensional rotor-vibrator Hamiltonian for the description of the energy spectra of the ground state and γ band in Ru isotopes. It is found that by taking into account the next-to-leading order corrections, the ground state band in the whole spin region and the γ band in the low spin region are well described. The deviations for high-spin states in the γ bands point towards the importance of including vibrational degrees of freedom in the effective field theory formulation.

Bounds on the entanglement entropy of droplet states in the XXZ spin chain

NASA Astrophysics Data System (ADS)

Beaud, V.; Warzel, S.

2018-01-01

We consider a class of one-dimensional quantum spin systems on the finite lattice Λ ⊂Z , related to the XXZ spin chain in its Ising phase. It includes in particular the so-called droplet Hamiltonian. The entanglement entropy of energetically low-lying states over a bipartition Λ = B ∪ Bc is investigated and proven to satisfy a logarithmic bound in terms of min{n, |B|, |Bc|}, where n denotes the maximal number of down spins in the considered state. Upon addition of any (positive) random potential, the bound becomes uniformly constant on average, thereby establishing an area law. The proof is based on spectral methods: a deterministic bound on the local (many-body integrated) density of states is derived from an energetically motivated Combes-Thomas estimate.

Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics.

PubMed

Darkhovskii, M B; Pletnev, I V; Tchougréeff, A L

2003-11-15

A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) combined with the Gillespie-Kepert version of molecular mechanics (MM). It is a special version of the hybrid quantum/MM approach. The MM part is responsible for representing the whole molecule, including ligand atoms and metal ion coordination sphere, but leaving out the effects of the d-shell. The quantum mechanical EHCF part is limited to the metal ion d-shell. The method reproduces with reasonable accuracy geometry and spin states of the Fe(II) complexes with monodentate and polydentate aromatic ligands with nitrogen donor atoms. In this setting a single set of MM parameters set is shown to be sufficient for handling all spin states of the complexes under consideration. Copyright 2003 Wiley Periodicals, Inc.

Parity-time symmetry breaking in magnetic systems

DOE PAGES

Galda, Alexey; Vinokur, Valerii M.

2016-07-14

The understanding of out-of-equilibrium physics, especially dynamic instabilities and dynamic phase transitions, is one of the major challenges of contemporary science, spanning the broadest wealth of research areas that range from quantum optics to living organisms. By focusing on nonequilibrium dynamics of an open dissipative spin system, we introduce a non-Hermitian Hamiltonian approach, in which non-Hermiticity reflects dissipation and deviation from equilibrium. The imaginary part of the proposed spin Hamiltonian describes the effects of Gilbert damping and applied Slonczewski spin-transfer torque. In the classical limit, our approach reproduces Landau-Lifshitz-Gilbert-Slonczewski dynamics of a large macrospin. Here, we reveal the spin-transfer torque-drivenmore » parity-time symmetry-breaking phase transition corresponding to a transition from precessional to exponentially damped spin dynamics. Micromagnetic simulations for nanoscale ferromagnetic disks demonstrate the predicted effect. These findings can pave the way to a general quantitative description of out-of-equilibrium phase transitions driven by spontaneous parity-time symmetry breaking.« less

A Crystal Field Approach to Orbitally Degenerate SMMs: Beyond the Spin-Only Hamiltonian

NASA Astrophysics Data System (ADS)

Bhaskaran, Lakshmi; Marriott, Katie; Murrie, Mark; Hill, Stephen

Single-Molecule Magnets (SMMs) with large magnetization reversal barriers are promising candidates for high-density information storage. Recently, a large uniaxial magnetic anisotropy was observed for a mononuclear trigonal bipyramidal (TBP) [NiIICl3(Me-abco)2] SMM. High-field EPR studies analyzed on the basis of a spin-only Hamiltonian give ¦D¦>400 cm-1, which is close to the spin-orbit coupling parameter λ = 668 cm-1 for NiII, suggesting an orbitally degenerate ground state. The spin-only description is ineffective in this limit, necessitating the development of a model that includes the orbital moment. Here we describe a phenomenological approach that takes into account a full description of crystal field, electron-electron repulsion and spin-orbit coupling effects on the ground state of a NiII ion in a TBP coordination geometry. The model is in good agreement with the high-field EPR experiments, validating its use for spectroscopic studies of orbitally degenerate molecular nanomagnets. This work was supported by the NSF (DMR-1309463).

Theoretical research on the spin-Hamiltonian parameters of the rhombic W5+ centers in CaWO4:Y3+ crystal

NASA Astrophysics Data System (ADS)

Mei, Yang; Wei, Cheng-Fu; Zheng, Wen-Chen

2016-02-01

Detailed theoretical calculations for the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) of the rhombic W5+ center in CaWO4:Y3+ crystal are performed by using the high-order perturbation formulas for d1 ions in rhombic tetrahedral clusters with the ground state |dz2>. These formulas consist of the contributions from two mechanisms, the crystal-field (CF) mechanism connected with CF excited states in the vastly-used CF theory and the frequently-neglected charge-transfer (CT) mechanism related to CT excited states. The calculated results agree well with the experimental values. The calculations indicate that for W5+ ion (or other high valence state dn ions) in crystals, the model calculations of spin-Hamiltonian parameters should take both the CF and CT mechanisms into account. The signs of hyperfine structure constants Ai are suggested and the forming (or defect model) of rhombic W5+ center in CaWO4:Y3+ crystal is confirmed from the calculations.

Ground-state information geometry and quantum criticality in an inhomogeneous spin model

NASA Astrophysics Data System (ADS)

Ma, Yu-Quan

2015-09-01

We investigate the ground-state Riemannian metric and the cyclic quantum distance of an inhomogeneous quantum spin-1/2 chain in a transverse field. This model can be diagonalized by using a general canonical transformation to the fermionic Hamiltonian mapped from the spin system. The ground-state Riemannian metric is derived exactly on a parameter manifold ring S1, which is introduced by performing a gauge transformation to the spin Hamiltonian through a twist operator. The cyclic ground-state quantum distance and the second derivative of the ground-state energy are studied in different exchange coupling parameter regions. Particularly, we show that, in the case of exchange coupling parameter Ja = Jb, the quantum ferromagnetic phase can be characterized by an invariant quantum distance and this distance will decay to zero rapidly in the paramagnetic phase. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404023 and 11347131).

Exact expression of the t-J model in terms of local spin and fermionic holon operators

NASA Astrophysics Data System (ADS)

Wang, Y. R.; Rice, M. J.

1994-02-01

An exact expression for the Hamiltonian H of the t-J model in terms of local spin (Si) and fermionic holon (ei) operators is derived which requires no constraint between these operators. The result for the Hamiltonian H is H=-t tsumijeie°j(1/2+2Si.Sj)+(J/2)t smij(1-e°iei)(Si.Sj-1/4)(1-e°je The number of electrons at site i is given by ni=1-e°iei, and the true spin operator S~i, is related to the local spin operator by S~i=(1-e°iei)Si. The expression correctly produces the Nagaoka theorem in the limit J-->0, and preserves the time-reversal symmetry of the original model. For a bipartite lattice, H describes a competition between ferromagnetism, favored by the hopping term, and antiferromagnetism, favored by the Heisenberg term.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schäfer, Gerhard

The current knowledge in the post-Newtonian (PN) dynamics and motion of non-spinning and spinning compact binaries will be presented based on the Arnowitt-Deser-Misner Hamiltonian approach to general relativity. The presentation will cover the binary dynamics with non-spinning components up to the 4PN order and for spinning binaries up to the next-to-next-to-leading order in the spin-orbit and spin-spin couplings. Radiation reaction will be treated for both non-spinning and spinning binaries. Explicit analytic expressions for the motion will be given, innermost stable circular orbits will be discussed.

Spin-adapted matrix product states and operators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keller, Sebastian, E-mail: sebastian.keller@phys.chem.ethz.ch; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

Matrix product states (MPSs) and matrix product operators (MPOs) allow an alternative formulation of the density matrix renormalization group algorithm introduced by White. Here, we describe how non-abelian spin symmetry can be exploited in MPSs and MPOs by virtue of the Wigner–Eckart theorem at the example of the spin-adapted quantum chemical Hamiltonian operator.

Breakdown of Spin-Waves in Anisotropic Magnets: Spin Dynamics in α-RuCl3

NASA Astrophysics Data System (ADS)

Winter, Stephen; Riedl, Kira; Honecker, Andreas; Valenti, Roser

α -RuCl3 has recently emerged as a promising candidate for realizing the hexagonal Kitaev model in a real material. Similar to the related iridates (e.g. Na2IrO3), complex magnetic interactions arise from a competition between various similar energy scales, including spin-orbit coupling (SOC), Hund's coupling, and crystal-field splitting. Due to this complexity, the correct spin Hamiltonians for such systems remain hotly debated. For α-RuCl3, a combination of ab-initio calculations, microscopic considerations, and analysis of the static magnetic response have suggested off-diagonal couplings (Γ ,Γ') and long-range interactions in addition to the expected Kitaev exchange. However, the effect of such additional terms on the dynamic response remains unclear. In this contribution, we discuss the recently measured inelastic neutron scattering response in the context of realistic proposals for the microscopic spin Hamiltonian. We conclude that the observed scattering continuum, which has been taken as a signature of Kitaev spin liquid physics, likely persists over a broad range of parameters.

Adiabatic quantum computing with spin qubits hosted by molecules.

PubMed

Yamamoto, Satoru; Nakazawa, Shigeaki; Sugisaki, Kenji; Sato, Kazunobu; Toyota, Kazuo; Shiomi, Daisuke; Takui, Takeji

2015-01-28

A molecular spin quantum computer (MSQC) requires electron spin qubits, which pulse-based electron spin/magnetic resonance (ESR/MR) techniques can afford to manipulate for implementing quantum gate operations in open shell molecular entities. Importantly, nuclear spins, which are topologically connected, particularly in organic molecular spin systems, are client qubits, while electron spins play a role of bus qubits. Here, we introduce the implementation for an adiabatic quantum algorithm, suggesting the possible utilization of molecular spins with optimized spin structures for MSQCs. We exemplify the utilization of an adiabatic factorization problem of 21, compared with the corresponding nuclear magnetic resonance (NMR) case. Two molecular spins are selected: one is a molecular spin composed of three exchange-coupled electrons as electron-only qubits and the other an electron-bus qubit with two client nuclear spin qubits. Their electronic spin structures are well characterized in terms of the quantum mechanical behaviour in the spin Hamiltonian. The implementation of adiabatic quantum computing/computation (AQC) has, for the first time, been achieved by establishing ESR/MR pulse sequences for effective spin Hamiltonians in a fully controlled manner of spin manipulation. The conquered pulse sequences have been compared with the NMR experiments and shown much faster CPU times corresponding to the interaction strength between the spins. Significant differences are shown in rotational operations and pulse intervals for ESR/MR operations. As a result, we suggest the advantages and possible utilization of the time-evolution based AQC approach for molecular spin quantum computers and molecular spin quantum simulators underlain by sophisticated ESR/MR pulsed spin technology.

Spin squeezing a cold molecule

NASA Astrophysics Data System (ADS)

Bhattacharya, M.

2015-12-01

In this article we present a concrete proposal for spin squeezing the cold ground-state polar paramagnetic molecule OH, a system currently under fine control in the laboratory. In contrast to existing work, we consider a single, noninteracting molecule with angular momentum greater than 1 /2 . Starting from an experimentally relevant effective Hamiltonian, we identify an adiabatic regime where different combinations of static electric and magnetic fields can be used to realize the single-axis twisting Hamiltonian of Kitagawa and Ueda [M. Kitagawa and M. Ueda, Phys. Rev. A 47, 5138 (1993), 10.1103/PhysRevA.47.5138], the uniform field Hamiltonian proposed by Law et al. [C. K. Law, H. T. Ng, and P. T. Leung, Phys. Rev. A 63, 055601 (2001), 10.1103/PhysRevA.63.055601], and a model of field propagation in a Kerr medium considered by Agarwal and Puri [G. S. Agarwal and R. R. Puri, Phys. Rev. A 39, 2969 (1989), 10.1103/PhysRevA.39.2969]. We then consider the situation in which nonadiabatic effects are quite large and show that the effective Hamiltonian supports spin squeezing even in this case. We provide analytical expressions as well as numerical calculations, including optimization of field strengths and accounting for the effects of field misalignment. Our results have consequences for applications such as precision spectroscopy, techniques such as magnetometry, and stereochemical effects such as the orientation-to-alignment transition.

The complex-scaled multiconfigurational spin-tensor electron propagator method for low-lying shape resonances in Be-, Mg- and Ca-

NASA Astrophysics Data System (ADS)

Tsogbayar, Tsednee; Yeager, Danny L.

2017-01-01

We further apply the complex scaled multiconfigurational spin-tensor electron propagator method (CMCSTEP) for the theoretical determination of resonance parameters with electron-atom systems including open-shell and highly correlated (non-dynamical correlation) atoms and molecules. The multiconfigurational spin-tensor electron propagator method (MCSTEP) developed and implemented by Yeager and his coworkers for real space gives very accurate and reliable ionization potentials and electron affinities. CMCSTEP uses a complex scaled multiconfigurational self-consistent field (CMCSCF) state as an initial state along with a dilated Hamiltonian where all of the electronic coordinates are scaled by a complex factor. CMCSTEP is designed for determining resonances. We apply CMCSTEP to get the lowest 2P (Be-, Mg-) and 2D (Mg-, Ca-) shape resonances using several different basis sets each with several complete active spaces. Many of these basis sets we employ have been used by others with different methods. Hence, we can directly compare results with different methods but using the same basis sets.

Rashba and Dresselhaus spin-orbit interactions effects on electronic features of a two dimensional elliptic quantum dot

NASA Astrophysics Data System (ADS)

Mokhtari, P.; Rezaei, G.; Zamani, A.

2017-06-01

In this paper, electronic structure of a two dimensional elliptic quantum dot under the influence of external electric and magnetic fields are studied in the presence of Rashba and Dresselhaus spin-orbit interactions. This investigation is done computationally and to do this, at first, the effective Hamiltonian of the system by considering the spin-orbit coupling is demonstrated in the presence of applied electric and magnetic fields and afterwards the Schrödinger equation is solved using the finite difference approach. Utilizing finite element method, eigenvalues and eigenstates of the system are calculated and the effect of the external fields, the size of the dot as well as the strength of Rashba spin-orbit interaction are studied. Our results indicate that, Spin-orbit interactions, external fields and the dot size have a great influence on the electronic structure of the system.

Relativistic top: An application of the BFV quantization procedure for systems with degenerate constraints

NASA Astrophysics Data System (ADS)

Nielsen, N. K.; Quaade, U. J.

1995-07-01

The physical phase space of the relativistic top, as defined by Hansson and Regge, is expressed in terms of canonical coordinates of the Poincaré group manifold. The system is described in the Hamiltonian formalism by the mass-shell condition and constraints that reduce the number of spin degrees of freedom. The constraints are second class and are modified into a set of first class constraints by adding combinations of gauge-fixing functions. The Batalin-Fradkin-Vilkovisky method is then applied to quantize the system in the path integral formalism in Hamiltonian form. It is finally shown that different gauge choices produce different equivalent forms of the constraints.

Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

NASA Astrophysics Data System (ADS)

Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

2015-11-01

We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the anisotropic exchange models conventionally used for the analysis of this system and, with the results of the experimental XANES spectra, shows that our complex investigations provide a good description of the pattern of the spin levels and the spin structures of the nanomagnetic Ni7 qubit. The results are discussed in the view of the general problem of the solid-state spin qubits and the spin structure of the Ni cluster.

Quantum model of a hysteresis in a single-domain magnetically soft ferromagnetic

NASA Astrophysics Data System (ADS)

Ignatiev, V. K.; Lebedev, N. G.; Orlov, A. A.

2018-01-01

A quantum model of a single-domain magnetically soft ferromagnetic is proposed. The α-Fe crystal in a state of the saturation magnetization and a variable magnetic field is considered as a sample. The method of an effective Hamiltonian, including the operators of the Zeeman energy, the spin-orbit interaction and the interaction with the crystal field, is used in the model. An expansion of trial single-electron wave function in a series in small parameter of the spin-orbit interaction is suggested to account for the magnetic anisotropy. Within the framework of the Heisenberg representation, the nonlinear equations of motion for the magnetization and the orbital moment of single domain are obtained. Parameters of the modelling Hamiltonian are found from a comparison with experimental data on the magnetic anisotropy of iron. A phenomenological term of the magnetic friction is introduced into equation of the magnetization motion. Nonlinear equations are solved numerically by the Runge-Kutta method. A dependence of the single domain magnetization on magnetic field intensity has a characteristic form of a hysteresis loop which parameters are quantitatively coordinated with experimental data of researches of magnetic properties of nanoparticles of iron and iron oxide. The method is extended for modelling the magnetization dynamics of multi-domain ferromagnetic in the approximation of a strong crystal field.

A No-Go Theorem for the Continuum Limit of a Periodic Quantum Spin Chain

NASA Astrophysics Data System (ADS)

Jones, Vaughan F. R.

2018-01-01

We show that the Hilbert space formed from a block spin renormalization construction of a cyclic quantum spin chain (based on the Temperley-Lieb algebra) does not support a chiral conformal field theory whose Hamiltonian generates translation on the circle as a continuous limit of the rotations on the lattice.

Long-distance Lienard-Wiechert potentials and qq-bar spin dependence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Childers, R.W.

1987-12-15

The long-range spin dependence of the qq interaction is considered in a model in which the confining potential is required to be the static limit of retarded scalar and vector potentials analogous to the Lienard-Wiechert potentials of classical electrodynamics. A generalization of Darwin's method is used to obtain the corresponding Hamiltonian. The long-distance spin-dependent interaction is found to be determined completely by only two potentials: namely, the static scalar and vector potentials. This is to be compared with the four potentials required in Eichten and Feinberg's general formulation. Two different solutions are allowed by Gromes's theorem. In one, the scalarmore » potential can be linear; in the other, it must be logarithmic.« less

Approximate methods for the fast computation of EPR and ST-EPR spectra. V. Application of the perturbation approach to the problem of anisotropic motion

NASA Astrophysics Data System (ADS)

Robinson, B. H.; Dalton, L. R.

1981-01-01

The modulation perturbation treatment of Galloway and Dalton is applied to the solution of the stochastic Liouville equation for the spin density matrix which incorporates an anisotropic rotational diffusion operator. Pseudosecular and saturation terms of the spin hamiltonian are explicitly considered as is the interaction of the electron spins with the applied Zeeman modulation field. The modulation perturbation treatment results in a factor of four improvement in computational speed relative to inversion of the full supermatrix with little or no loss of computational accuracy. The theoretical simulations of EPR and ST-EPR spectra are in nearly quantitative agreement with experimental spectra taken under high resolution conditions.

General integrable n-level, many-mode Janes-Cummings-Dicke models and classical r-matrices with spectral parameters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Skrypnyk, T., E-mail: taras.skrypnyk@unimib.it, E-mail: tskrypnyk@imath.kiev.ua

Using the technique of classical r-matrices and quantum Lax operators, we construct the most general form of the quantum integrable “n-level, many-mode” spin-boson Jaynes-Cummings-Dicke-type hamiltonians describing an interaction of a molecule of N n-level atoms with many modes of electromagnetic field and containing, in general, additional non-linear interaction terms. We explicitly obtain the corresponding quantum Lax operators and spin-boson analogs of the generalized Gaudin hamiltonians and prove their quantum commutativity. We investigate symmetries of the obtained models that are associated with the geometric symmetries of the classical r-matrices and construct the corresponding algebra of quantum integrals. We consider in detailmore » three classes of non-skew-symmetric classical r-matrices with spectral parameters and explicitly obtain the corresponding quantum Lax operators and Jaynes-Cummings-Dicke-type hamiltonians depending on the considered r-matrix.« less

GPU accelerated manifold correction method for spinning compact binaries

NASA Astrophysics Data System (ADS)

Ran, Chong-xi; Liu, Song; Zhong, Shuang-ying

2018-04-01

The graphics processing unit (GPU) acceleration of the manifold correction algorithm based on the compute unified device architecture (CUDA) technology is designed to simulate the dynamic evolution of the Post-Newtonian (PN) Hamiltonian formulation of spinning compact binaries. The feasibility and the efficiency of parallel computation on GPU have been confirmed by various numerical experiments. The numerical comparisons show that the accuracy on GPU execution of manifold corrections method has a good agreement with the execution of codes on merely central processing unit (CPU-based) method. The acceleration ability when the codes are implemented on GPU can increase enormously through the use of shared memory and register optimization techniques without additional hardware costs, implying that the speedup is nearly 13 times as compared with the codes executed on CPU for phase space scan (including 314 × 314 orbits). In addition, GPU-accelerated manifold correction method is used to numerically study how dynamics are affected by the spin-induced quadrupole-monopole interaction for black hole binary system.

Physical realization of a quantum spin liquid based on a complex frustration mechanism

NASA Astrophysics Data System (ADS)

Reuther, Johannes; Balz, Christian; Lake, Bella

Unlike conventional magnets where the spins undergo magnetic long-range order in the ground state, in a quantum spin liquid they remain disordered down to the lowest temperatures without breaking local symmetries. Here, we investigate the novel, unexplored bilayer-kagome magnet Ca10Cr7O28, which has a complex Hamiltonian consisting of isotropic antiferromagnetic and ferromagnetic interactions where the ferromagnetic couplings are the dominant ones. We show both experimentally and theoretically that this compound displays all the features expected of a quantum spin liquid. In particular, experiments rule out static magnetic order down to 19mK and reveal a diffuse spinon-like excitation spectrum. Numerically simulating this material using the pseudo fermion functional renormalization group (PFFRG) method, we theoretically confirm the non-magnetic ground state of the system and qualitatively reproduce the measured spin correlation profile. By tuning the model parameters away from those realized in Ca10Cr7O28 we further show that the spin-liquid phase is of remarkable stability.

Effective Hamiltonian Approach to Optical Activity in Weyl Spin–Orbit System

NASA Astrophysics Data System (ADS)

Kawaguchi, Hideo; Tatara, Gen

2018-06-01

Chirality or handedness in condensed matter induces anomalous optical responses such as natural optical activity, rotation of the plane of light polarization, as a result of breaking of spatial-inversion symmetry. In this study, optical properties of a Weyl spin-orbit system with quadratic dispersion, a typical chiral system invariant under time-reversal, are investigated theoretically by deriving an effective Hamiltonian based on an imaginary-time path-integral formalism. We show that the effective Hamiltonian can indeed be written in terms of an optical chirality order parameter suggested by Lipkin. The natural optical activity is discussed on the basis of the Hamiltonian.

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.

PubMed

Phillips, Jordan J; Peralta, Juan E

2013-05-07

We present a method for calculating magnetic coupling parameters from a single spin-configuration via analytic derivatives of the electronic energy with respect to the local spin direction. This method does not introduce new approximations beyond those found in the Heisenberg-Dirac Hamiltonian and a standard Kohn-Sham Density Functional Theory calculation, and in the limit of an ideal Heisenberg system it reproduces the coupling as determined from spin-projected energy-differences. Our method employs a generalized perturbative approach to constrained density functional theory, where exact expressions for the energy to second order in the constraints are obtained by analytic derivatives from coupled-perturbed theory. When the relative angle between magnetization vectors of metal atoms enters as a constraint, this allows us to calculate all the magnetic exchange couplings of a system from derivatives with respect to local spin directions from the high-spin configuration. Because of the favorable computational scaling of our method with respect to the number of spin-centers, as compared to the broken-symmetry energy-differences approach, this opens the possibility for the blackbox exploration of magnetic properties in large polynuclear transition-metal complexes. In this work we outline the motivation, theory, and implementation of this method, and present results for several model systems and transition-metal complexes with a variety of density functional approximations and Hartree-Fock.

Ab initio study of the RbSr electronic structure: potential energy curves, transition dipole moments, and permanent electric dipole moments.

PubMed

Pototschnig, Johann V; Krois, Günter; Lackner, Florian; Ernst, Wolfgang E

2014-12-21

Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm(-1). We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s (2)S) + Sr (5s4d (3)P°) and Rb (5p (2)P°) + Sr (5s(2) (1)S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s (2)S) + Sr (5s4d (3)P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

Probability Current in Hydrogen with Spin-Orbit Interaction

NASA Astrophysics Data System (ADS)

Hodge, William; Migirditch, Sam; Kerr, William

2013-03-01

The spin-orbit interaction is a coupling between a particle's spin and its motion. The Hamiltonian for a spin- 1 / 2 particle which includes this coupling is H =p2/2 m + V (x) +∇/V (x) × p 2m2c2 . S . To describe the flow of probability in this system, we derive the continuity equation, which takes the usual form. In this case, however, we find the probability current density j (x , t) to be the sum of two terms. The first term is the one obtained by most quantum mechanics textbooks during their derivation of the continuity equation. The second term, js (x , t) =1/2m2c2 ∑ σ , σ ' = ↑ , ↓ [ ψ* (x , σ , t) < σ | S | σ ' > ψ (x , σ ' , t) ] × ∇ V (x) , arises due to the inclusion of the spin-orbit term in the Hamiltonian and is small compared to the first. Using a perturbative treatment, we calculate j (x , t) for hydrogenlike atoms; for states with l = 0 , we find that j (x , t) =js (x , t) .

Lattice spin models for non-Abelian chiral spin liquids

DOE PAGES

Lecheminant, P.; Tsvelik, A. M.

2017-04-26

Here, we suggest a class of two-dimensional lattice spin Hamiltonians describing non-Abelian SU(2) chiral spin liquids—spin analogs of fractional non-Abelian quantum Hall states—with gapped bulk and gapless chiral edge excitations described by the SU(2) n Wess-Zumino-Novikov-Witten conformal field theory. The models are constructed from an array of generalized spin-n/2 ladders with multi-spin-exchange interactions which are coupled by isolated spins. Such models allow a controllable analytic treatment starting from the one-dimensional limit and are characterized by a bulk gap and non-Abelian SU(2) n gapless edge excitations.

Low temperature EPR investigation of Co2+ ion doped into rutile TiO2 single crystal: Experiments and simulations

NASA Astrophysics Data System (ADS)

Zerentürk, A.; Açıkgöz, M.; Kazan, S.; Yıldız, F.; Aktaş, B.

2017-02-01

In this paper, we present the results of X-band EPR spectra of Co2+ ion doped rutile (TiO2) which is one of the most promising memristor material. We obtained the angular variation of spectra in three mutually perpendicular planes at liquid helium (7-13 K) temperatures. Since the impurity ions have ½ effective spin and 7/2 nuclear spin, a relatively simple spin Hamiltonian containing only electronic Zeeman and hyperfine terms was utilized. Two different methods were used in theoretical analysis. Firstly, a linear regression analysis of spectra based on perturbation theory was studied. However, this approach is not sufficient for analyzing Co+2 spectra and leads to complex eigenvectors for G and A tensors due to large anisotropy of eigenvalues. Therefore, all spectra were analyzed again with exact diagonalization of spin Hamiltonian and the high accuracy eigenvalues and eigenvectors of G and A tensors were obtained by taking into account the effect of small sample misalignment from the exact crystallographic planes due to experimental conditions. Our results show that eigen-axes of g and A tensors are parallel to crystallographic directions. Hence, our EPR experiments proves that Co2+ ions substitute for Ti4+ ions in lattice. The obtained principal values of g tensor are gx=2.110(6), gy=5.890(2), gz=3.725(7) and principal values of hyperfine tensor are Ax=42.4, Ay=152.7, Az=26 (in 10-4/cm).

Experimental and theoretical investigations on the EPR parameters and molecular orbital bonding coefficients of VO2+ ions in BTTB glasses

NASA Astrophysics Data System (ADS)

Srinivas, B.; Hameed, Abdul; Vijaya Kumar, R.; Narasimha Chary, M.; Shareefuddin, Md.

2018-06-01

The effect of the spin probe VO2+ in 15BaO-15TeO2-10TiO2-(60-x) B2O3-xV2O5 (x = 0.2, 0.4, 0.6, 0.8 mol %) glasses has been studied by employing Electron Paramagnetic Resonance (EPR) and optical absorption spectroscopic techniques. The observed EPR spectra of VO2+ ions were attributed on the basis of well-known spin-Hamiltonian of C4V symmetry. The simulated EPR spectra for VO2+ ions in the present glass system were drawn using Easy spin software. Both the experimental and simulated spectra were found to be in good agreement with each other. The optical absorption spectra exhibited three d-d transition bands due to crystal and tetragonal fields of VO2+ ions. These bands were assigned to 2B2g→ 2Eg, 2B2g→ 2B1g and 2B2g→ 2A1g transitions. The crystal field parameters Dq, Ds and Dt values are calculated. From the EPR and optical data, the molecular bonding coefficients were evaluated. Employing the higher order perturbation formulae of the g factors for 3d1 ion under tetragonally compressed octahedral fields, theoretical studies were carried out. The spin-Hamiltonian parameters ? and ? obtained from both the experimental and theoretical methods were in good agreement with each other.

Spin-component-scaled Møller-Plesset (SCS-MP) perturbation theory: a generalization of the MP approach with improved properties.

PubMed

Fink, Reinhold F

2010-11-07

A rigorous perturbation theory is proposed, which has the same second order energy as the spin-component-scaled Møller-Plesset second order (SCS-MP2) method of Grimme [J. Chem. Phys. 118, 9095 (2003)]. This upgrades SCS-MP2 to a systematically improvable, true wave-function-based method. The perturbation theory is defined by an unperturbed Hamiltonian, Ĥ(0), that contains the ordinary Fock operator and spin operators Ŝ(2) that act either on the occupied or the virtual orbital spaces. Two choices for Ĥ(0) are discussed and the importance of a spin-pure Ĥ((0)) is underlined. Like the SCS-MP2 approach, the theory contains two parameters (c(os) and c(ss)) that scale the opposite-spin and the same-spin contributions to the second order perturbation energy. It is shown that these parameters can be determined from theoretical considerations by a Feenberg scaling approach or a fit of the wave functions from the perturbation theory to the exact one from a full configuration interaction calculation. The parameters c(os)=1.15 and c(ss)=0.75 are found to be optimal for a reasonable test set of molecules. The meaning of these parameters and the consequences following from a well defined improved MP method are discussed.

Microscopic theory of exchange and dipole-exchange spin waves in magnetic thin films

NASA Astrophysics Data System (ADS)

Pereira, Joao Milton, Jr.

The aim of this work is to develop a microscopic theory of bulk and surface spin wave modes (or magnons) in thin films of some specific ordered magnetic materials, particularly antiferromagnets. Both exchange and magnetic dipole-dipole interactions are taken into account, depending on the material and the wavevector regime. First we study the dispersion relations of spin waves for situations in which the dominant interaction is the short-range exchange coupling between the magnetic sites. We begin by investigating ferromagnetic films with a cubic body centered (b.c.c.) crystal structure a surfaces corresponding to (111) crystal planes. The spin wave frequencies are calculated by a method that generalizes previous techniques used for simpler systems, which allows us to find analytical solutions. The results are then compared with recent experimental data for Ni films grown epitaxially on a W substrate. Then we investigate spin waves in antiferromagnetic systems. Calculations are made for the dispersion relations of exchange-dominated spin waves in antiferromagnetic thin films with simple cubic (s.c.) crystal structures, for three different surface orientations, namely (001), (101) and (111). The results are obtained by using a method similar to the one developed for the ferromagnetic film in the previous chapter. We calculate the effect of finite film thickness in coupling the spin wave modes localized near the two surfaces, leading to a splitting of several of the mode branches that occur in the semi-infinite limit. Another aspect that we consider is the influence, for the (101) orientation, of the direction of propagation on the spin wave frequencies, as well as the effect of non-equivalent sublattices in the (111) case. Next, we investigate the spin waves in antiferromagnetic films made of materials in which the long-range dipole-dipole interaction between the magnetic sites is included, along with the exchange coupling. In this case, we employ a Hamiltonian formalism that uses a transformation of the spin operators to creation and annihilation operators. Initially, we calculate the linear dipole-exchange spin wave spectrum, by considering only the bilinear terms in the transformed Hamiltonian. The theory is applied to antiferromagnetic films with s.c. and b.c.c. structures. The higher-order terms are later included by means of a diagrammatic perturbation technique, which allows us to obtain expressions for the damping and energy shift of the spin wave modes in b.c.c. antiferromagnetic films. Numerical results are then shown for ultrathin films of the antiferromagnet MnF2.

Characterizing the ``Higgs'' amplitude mode in a Spin-1 Bose Einstein Condensate

NASA Astrophysics Data System (ADS)

Hebbe Madhusudhana, Bharath; Boguslawski, Matthew; Anquez, Martin; Robbins, Bryce; Barrios, Maryrose; Hoang, Thai; Chapman, Michael

2016-05-01

Spontaneous symmetry breaking in a physical system is often characterized by massless Nambu-Goldstone modes and massive Anderson-Higgs modes. It occurs when a system crosses a quantum critical point (QCP) reaching a state does not share the symmetry of the underlying Hamiltonian. In a spin-1 Bose Einstein condensate, the transverse spin component can be considered as an order parameter. A quantum phase transition (QPT) of this system results in breaking of the symmetry group U(1) × SO(2) shared by the Hamiltonian. As a result, two massless coupled phonon-magnon modes are produced along with a single massive mode or a Higgs-like mode, in the form of amplitude excitations of the order parameter. Here we characterize the amplitude excitations experimentally by inducing coherent oscillation in the spin population. We further use the amplitude oscillations to measure the energy gap for different phases of the QPT. At the QCP, finite size effects lead to a non-zero gap, and our measurements are consistent with this prediction.

A new spin on electron liquids: Phenomena in systems with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Bernevig, B. Andrei

Conventional microelectronic devices are based on the ability to store and control the flow of electronic charge. Spin-based electronics promises a radical alternative, offering the possibility of logic operations with much lower power consumption than equivalent charge-based logic operations. Our research suggests that spin transport is fundamentally different from the transport of charge. The generalized Ohm's law that governs the flow of spins indicates that the generation of spin current by an electric field can be reversible and non-dissipative. Spin-orbit coupling and spin currents appear in many other seemingly unrelated areas of physics. Spin currents are as fundamental in theoretical physics as charge currents. In strongly correlated systems such as spin-chains, one can write down the Hamiltonian as a spin-current - spin-current interaction. The research presented here shows that the fractionalized excitations of one-dimensional spin chains are gapless and carry spin current. We present the most interesting example of such a chain, the Haldane-Shastry spin chain, which is exactly solvable in terms of real-space wavefunctions. Spin-orbit coupling can be found in high-energy physics, hidden under a different name: non-trivial fibrations. Particles moving in a space which is non-trivially related to an (iso)spin space acquire a gauge connection (the condensed-matter equivalent of a Berry phase) which can be either abelian or non-abelian. In most cases, the consequences of such gauge connection are far-reaching. We present a problem where particles move on an 8-dimensional manifold and posses an isospin space with is a 7-sphere S 7. The non-trivial isospin space gives the Hamiltonian SO (8) landau-level structure, and the system exhibits a higher-dimensional Quantum Hall Effect.

Energy as a witness of multipartite entanglement in chains of arbitrary spins

NASA Astrophysics Data System (ADS)

Troiani, F.; Siloi, I.

2012-09-01

We develop a general approach for deriving the energy minima of biseparable states in chains of arbitrary spins s, and we report numerical results for spin values s≤5/2 (with N≤8). The minima provide a set of threshold values for exchange energy that allow us to detect different degrees of multipartite entanglement in one-dimensional spin systems. We finally demonstrate that the Heisenberg exchange Hamiltonian of N spins has a nondegenerate N-partite entangled ground state, and it can thus witness such correlations in all finite spin chains.

Steepest entropy ascent for two-state systems with slowly varying Hamiltonians

NASA Astrophysics Data System (ADS)

Militello, Benedetto

2018-05-01

The steepest entropy ascent approach is considered and applied to two-state systems. When the Hamiltonian of the system is time-dependent, the principle of maximum entropy production can still be exploited; arguments to support this fact are given. In the limit of slowly varying Hamiltonians, which allows for the adiabatic approximation for the unitary part of the dynamics, the system exhibits significant robustness to the thermalization process. Specific examples such as a spin in a rotating field and a generic two-state system undergoing an avoided crossing are considered.

Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity in Cu2OSeO3

NASA Astrophysics Data System (ADS)

Yang, Ji-Hui; Li, Zheng-Lu; Lu, Xuezeng; Gong, X. G.; Xiang, Hongjun; Whangbo, M.-H.; Wei, Su-Huai

2013-03-01

In this work, we try to understand the skyrmions recently observed experimentally in Cu2OSeO3 system, as well as its origin of ferroelectricity. Based on the spin Hamiltonian, we developed four-state-energy-mapping method to derive these spin interaction parameters. For this system, we found a very large ratio between the DM term and the symmetric exchange interaction. Besides, the spin arrangements in the ground state are found degenerate and the spin energy is independent of the propagation vector q. Taking these two factors into account, we explained the experimental observation of skyrmions to some extent. Then we built a model to describe the polarization of this system. By the symmetry analysis, the ferroelectricity is supposed to result from the spin single-site term, as is confirmed by direct calculations of our model. Using this model, we analyzed its ferroelectricity dependence of the spin arrangement and find the largest polarization happens when the spins are along <111> direction, in excellent agreement with the experimental results. NSFC, Special Funds for Major State Basic Research, Pujiang plan, FANEDD

Relativistic effects on the bonding and properties of the hydrides of platinum

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1993-01-01

The ground state of PtH2 and several low-lying states of PtH(+) and PtH have been studied at the all-electron self-consistent-field level of theory to examine the importance of relativistic effects. The results of calculations based on Dirac-Hartree-Fock theory, nonrelativistic theory, and the spin-free no-pair relativistic approximation of Hess are compared to separate the effects of the spin-free terms and the spin-orbit terms of the Hamiltonian on the relativistic corrections to the molecular properties. Comparison is also made between first-order perturbation theory including the one-electron spin-free terms and the method of Hess to determine the size of effects beyond first order. It is found that the spin-orbit interaction significantly affects the properties and energetics of these molecules because of the participation of the Pt 5d orbitals in the bonding, and that effects beyond first order in perturbation theory are large. Any treatment of Pt compounds will have to include both the spin-free and spin-orbit interactions for an accurate description.

Nanostructures: Physics and Technology. 7th International Symposium. St. Petersburg, Russia, June 14-18, 1999 Proceedings

DTIC Science & Technology

1999-06-18

functional theory [8]. The Hamiltonian (Ĥ↑ and Ĥ↓ for spin ↑ and spin ↓ electrons, respectively) is given by: Ĥ↑(↓) = − 2 2 ∇ [ 1 m∗(r) ∇ ] + Ec(r)+ µ...the rapid vanishing of the mean spin of electrons in this state. At the same time, the electron spin polarization at higher energy levels dramat...electrons with spin −1/2 than with spin +1/2, so energy relaxation will lead to a predominant population of higher energy levels by electrons with spin

Heisenberg operator approach for spin squeezing dynamics

NASA Astrophysics Data System (ADS)

Bhattacherjee, Aranya Bhuti; Sharma, Deepti; Pelster, Axel

2017-12-01

We reconsider the one-axis twisting Hamiltonian, which is commonly used for generating spin squeezing, and treat its dynamics within the Heisenberg operator approach. To this end we solve the underlying Heisenberg equations of motion perturbatively and evaluate the expectation values of the resulting time-dependent Heisenberg operators in order to determine approximately the dynamics of spin squeezing. Comparing our results with those originating from exact numerics reveals that they are more accurate than the commonly used frozen spin approximation.

OPTESIM, a Versatile Toolbox for Numerical Simulation of Electron Spin Echo Envelope Modulation (ESEEM) that Features Hybrid Optimization and Statistical Assessment of Parameters

PubMed Central

Sun, Li; Hernandez-Guzman, Jessica; Warncke, Kurt

2009-01-01

Electron spin echo envelope modulation (ESEEM) is a technique of pulsed-electron paramagnetic resonance (EPR) spectroscopy. The analyis of ESEEM data to extract information about the nuclear and electronic structure of a disordered (powder) paramagnetic system requires accurate and efficient numerical simulations. A single coupled nucleus of known nuclear g value (gN) and spin I=1 can have up to eight adjustable parameters in the nuclear part of the spin Hamiltonian. We have developed OPTESIM, an ESEEM simulation toolbox, for automated numerical simulation of powder two- and three-pulse one-dimensional ESEEM for arbitrary number (N) and type (I, gN) of coupled nuclei, and arbitrary mutual orientations of the hyperfine tensor principal axis systems for N>1. OPTESIM is based in the Matlab environment, and includes the following features: (1) a fast algorithm for translation of the spin Hamiltonian into simulated ESEEM, (2) different optimization methods that can be hybridized to achieve an efficient coarse-to-fine grained search of the parameter space and convergence to a global minimum, (3) statistical analysis of the simulation parameters, which allows the identification of simultaneous confidence regions at specific confidence levels. OPTESIM also includes a geometry-preserving spherical averaging algorithm as default for N>1, and global optimization over multiple experimental conditions, such as the dephasing time ( ) for three-pulse ESEEM, and external magnetic field values. Application examples for simulation of 14N coupling (N=1, N=2) in biological and chemical model paramagnets are included. Automated, optimized simulations by using OPTESIM lead to a convergence on dramatically shorter time scales, relative to manual simulations. PMID:19553148

Quantum renormalizations in anisotropic multisublattice magnets and the modification of magnetic susceptibility under irradiation

NASA Astrophysics Data System (ADS)

Val'kov, V. V.; Shustin, M. S.

2015-11-01

The dispersion equation of a strongly anisotropic one-dimensional magnet catena-[FeII(ClO4)2{FeIII(bpca)2}]ClO4 containing alternating high-spin (HS) ( S = 2) and low-spin (LS) ( S = 1/2) iron ions is obtained by the diagram technique for Hubbard operators. The analysis of this equation yields six branches in the excitation spectrum of this magnet. It is important that the crystal field for ions with spin S = 2 is described by the Hamiltonian of single-ion easy-plane anisotropy, whose orientation is changed by 90° when passing from one HS iron ion to another. The U( N) transformation technique in the atomic representation is applied to diagonalize a single-ion Hamiltonian with a large number of levels. It is shown that the modulation of the orientation of easy magnetization planes leads to a model of a ferrimagnet with easy-axis anisotropy and to the formation of energy spectrum with a large gap. For HS iron ions, a decrease in the mean value of the spin projection due to quantum fluctuations is calculated. The analysis of the specific features of the spectrum of elementary excitations allows one to establish a correspondence to a generalized Ising model for which the magnetic susceptibility is calculated in a wide range of temperatures by the transfer-matrix method. The introduction of a statistical ensemble that takes into account the presence of chains of different lengths and the presence of iron ions with different spins allows one to describe the experimentally observed modification of the magnetic susceptibility of the magnet under optical irradiation.

From near to eternity: Spin-glass planting, tiling puzzles, and constraint-satisfaction problems

NASA Astrophysics Data System (ADS)

Hamze, Firas; Jacob, Darryl C.; Ochoa, Andrew J.; Perera, Dilina; Wang, Wenlong; Katzgraber, Helmut G.

2018-04-01

We present a methodology for generating Ising Hamiltonians of tunable complexity and with a priori known ground states based on a decomposition of the model graph into edge-disjoint subgraphs. The idea is illustrated with a spin-glass model defined on a cubic lattice, where subproblems, whose couplers are restricted to the two values {-1 ,+1 } , are specified on unit cubes and are parametrized by their local degeneracy. The construction is shown to be equivalent to a type of three-dimensional constraint-satisfaction problem known as the tiling puzzle. By varying the proportions of subproblem types, the Hamiltonian can span a dramatic range of typical computational complexity, from fairly easy to many orders of magnitude more difficult than prototypical bimodal and Gaussian spin glasses in three space dimensions. We corroborate this behavior via experiments with different algorithms and discuss generalizations and extensions to different types of graphs.

Refocused continuous-wave decoupling: a new approach to heteronuclear dipolar decoupling in solid-state NMR spectroscopy.

PubMed

Vinther, Joachim M; Nielsen, Anders B; Bjerring, Morten; van Eck, Ernst R H; Kentgens, Arno P M; Khaneja, Navin; Nielsen, Niels Chr

2012-12-07

A novel strategy for heteronuclear dipolar decoupling in magic-angle spinning solid-state nuclear magnetic resonance (NMR) spectroscopy is presented, which eliminates residual static high-order terms in the effective Hamiltonian originating from interactions between oscillating dipolar and anisotropic shielding tensors. The method, called refocused continuous-wave (rCW) decoupling, is systematically established by interleaving continuous wave decoupling with appropriately inserted rotor-synchronized high-power π refocusing pulses of alternating phases. The effect of the refocusing pulses in eliminating residual effects from dipolar coupling in heteronuclear spin systems is rationalized by effective Hamiltonian calculations to third order. In some variants the π pulse refocusing is supplemented by insertion of rotor-synchronized π/2 purging pulses to further reduce the residual dipolar coupling effects. Five different rCW decoupling sequences are presented and their performance is compared to state-of-the-art decoupling methods. The rCW decoupling sequences benefit from extreme broadbandedness, tolerance towards rf inhomogeneity, and improved potential for decoupling at relatively low average rf field strengths. In numerical simulations, the rCW schemes clearly reveal superior characteristics relative to the best decoupling schemes presented so far, which we to some extent also are capable of demonstrating experimentally. A major advantage of the rCW decoupling methods is that they are easy to set up and optimize experimentally.

Exact sampling hardness of Ising spin models

NASA Astrophysics Data System (ADS)

Fefferman, B.; Foss-Feig, M.; Gorshkov, A. V.

2017-09-01

We study the complexity of classically sampling from the output distribution of an Ising spin model, which can be implemented naturally in a variety of atomic, molecular, and optical systems. In particular, we construct a specific example of an Ising Hamiltonian that, after time evolution starting from a trivial initial state, produces a particular output configuration with probability very nearly proportional to the square of the permanent of a matrix with arbitrary integer entries. In a similar spirit to boson sampling, the ability to sample classically from the probability distribution induced by time evolution under this Hamiltonian would imply unlikely complexity theoretic consequences, suggesting that the dynamics of such a spin model cannot be efficiently simulated with a classical computer. Physical Ising spin systems capable of achieving problem-size instances (i.e., qubit numbers) large enough so that classical sampling of the output distribution is classically difficult in practice may be achievable in the near future. Unlike boson sampling, our current results only imply hardness of exact classical sampling, leaving open the important question of whether a much stronger approximate-sampling hardness result holds in this context. The latter is most likely necessary to enable a convincing experimental demonstration of quantum supremacy. As referenced in a recent paper [A. Bouland, L. Mancinska, and X. Zhang, in Proceedings of the 31st Conference on Computational Complexity (CCC 2016), Leibniz International Proceedings in Informatics (Schloss Dagstuhl-Leibniz-Zentrum für Informatik, Dagstuhl, 2016)], our result completes the sampling hardness classification of two-qubit commuting Hamiltonians.

Quantum approach of mesoscopic magnet dynamics with spin transfer torque

NASA Astrophysics Data System (ADS)

Wang, Yong; Sham, L. J.

2013-05-01

We present a theory of magnetization dynamics driven by spin-polarized current in terms of the quantum master equation. In the spin coherent state representation, the master equation becomes a Fokker-Planck equation, which naturally includes the spin transfer and quantum fluctuation. The current electron scattering state is correlated to the magnet quantum states, giving rise to quantum correction to the electron transport properties in the usual semiclassical theory. In the large-spin limit, the magnetization dynamics is shown to obey the Hamilton-Jacobi equation or the Hamiltonian canonical equations.

NMR implementation of adiabatic SAT algorithm using strongly modulated pulses.

PubMed

Mitra, Avik; Mahesh, T S; Kumar, Anil

2008-03-28

NMR implementation of adiabatic algorithms face severe problems in homonuclear spin systems since the qubit selective pulses are long and during this period, evolution under the Hamiltonian and decoherence cause errors. The decoherence destroys the answer as it causes the final state to evolve to mixed state and in homonuclear systems, evolution under the internal Hamiltonian causes phase errors preventing the initial state to converge to the solution state. The resolution of these issues is necessary before one can proceed to implement an adiabatic algorithm in a large system where homonuclear coupled spins will become a necessity. In the present work, we demonstrate that by using "strongly modulated pulses" (SMPs) for the creation of interpolating Hamiltonian, one can circumvent both the problems and successfully implement the adiabatic SAT algorithm in a homonuclear three qubit system. This work also demonstrates that the SMPs tremendously reduce the time taken for the implementation of the algorithm, can overcome problems associated with decoherence, and will be the modality in future implementation of quantum information processing by NMR.

Dirac Hamiltonian and Reissner-Nordström metric: Coulomb interaction in curved space-time

NASA Astrophysics Data System (ADS)

Noble, J. H.; Jentschura, U. D.

2016-03-01

We investigate the spin-1 /2 relativistic quantum dynamics in the curved space-time generated by a central massive charged object (black hole). This necessitates a study of the coupling of a Dirac particle to the Reissner-Nordström space-time geometry and the simultaneous covariant coupling to the central electrostatic field. The relativistic Dirac Hamiltonian for the Reissner-Nordström geometry is derived. A Foldy-Wouthuysen transformation reveals the presence of gravitational and electrogravitational spin-orbit coupling terms which generalize the Fokker precession terms found for the Dirac-Schwarzschild Hamiltonian, and other electrogravitational correction terms to the potential proportional to αnG , where α is the fine-structure constant and G is the gravitational coupling constant. The particle-antiparticle symmetry found for the Dirac-Schwarzschild geometry (and for other geometries which do not include electromagnetic interactions) is shown to be explicitly broken due to the electrostatic coupling. The resulting spectrum of radially symmetric, electrostatically bound systems (with gravitational corrections) is evaluated for example cases.

Scattering of two spinning black holes in post-Minkowskian gravity, to all orders in spin, and effective-one-body mappings

NASA Astrophysics Data System (ADS)

Vines, Justin

2018-04-01

We demonstrate equivalences, under simple mappings, between the dynamics of three distinct systems—(i) an arbitrary-mass-ratio two-spinning-black-hole system, (ii) a spinning test black hole in a background Kerr spacetime, and (iii) geodesic motion in Kerr—when each is considered in the first post-Minkowskian (1PM) approximation to general relativity, i.e. to linear order G but to all orders in 1/c, and to all orders in the black holes’ spins, with all orders in the multipole expansions of their linearized gravitational fields. This is accomplished via computations of the net results of weak gravitational scattering encounters between two spinning black holes, namely the net O(G) changes in the holes’ momenta and spins as functions of the incoming state. The results are given in remarkably simple closed forms, found by solving effective Mathisson–Papapetrou–Dixon-type equations of motion for a spinning black hole in conjunction with the linearized Einstein equation, with appropriate matching to the Kerr solution. The scattering results fully encode the gauge-invariant content of a canonical Hamiltonian governing binary-black-hole dynamics at 1PM order, for generic (unbound and bound) orbits and spin orientations. We deduce one such Hamiltonian, which reproduces and resums the 1PM parts of all such previous post-Newtonian results, and which directly manifests the equivalences with the test-body limits via simple effective-one-body mappings.

Orbital and spin dynamics of intraband electrons in quantum rings driven by twisted light.

PubMed

Quinteiro, G F; Tamborenea, P I; Berakdar, J

2011-12-19

We theoretically investigate the effect that twisted light has on the orbital and spin dynamics of electrons in quantum rings possessing sizable Rashba spin-orbit interaction. The system Hamiltonian for such a strongly inhomogeneous light field exhibits terms which induce both spin-conserving and spin-flip processes. We analyze the dynamics in terms of the perturbation introduced by a weak light field on the Rasha electronic states, and describe the effects that the orbital angular momentum as well as the inhomogeneous character of the beam have on the orbital and the spin dynamics.

Time-dependent real space RG on the spin-1/2 XXZ chain

NASA Astrophysics Data System (ADS)

Mason, Peter; Zagoskin, Alexandre; Betouras, Joseph

In order to measure the spread of information in a system of interacting fermions with nearest-neighbour couplings and strong bond disorder, one could utilise a dynamical real space renormalisation group (RG) approach on the spin-1/2 XXZ chain. Under such a procedure, a many-body localised state is established as an infinite randomness fixed point and the entropy scales with time as log(log(t)). One interesting further question that results from such a study is the case when the Hamiltonian explicitly depends on time. Here we answer this question by considering a dynamical renormalisation group treatment on the strongly disordered random spin-1/2 XXZ chain where the couplings are time-dependent and chosen to reflect a (slow) evolution of the governing Hamiltonian. Under the condition that the renormalisation process occurs at fixed time, a set of coupled second order, nonlinear PDE's can be written down in terms of the random distributions of the bonds and fields. Solution of these flow equations at the relevant critical fixed points leads us to establish the dynamics of the flow as we sweep through the quantum critical point of the Hamiltonian. We will present these critical flows as well as discussing the issues of duality, entropy and many-body localisation.

Hamiltonian term for a uniform dc electric field under the adiabatic approximation

NASA Astrophysics Data System (ADS)

Siu, Zhuo Bin; Jalil, Mansoor B. A.; Tan, Seng Ghee

2018-02-01

In this work, we show that the disorder-free Kubo formula for the nonequilibrium value of an observable due to a dc electric field, represented by Exx ̂ in the Hamiltonian, can be interpreted as the standard time-independent theory response of the observable due to a time- and position-independent perturbation HMF. We derive the explicit expression for HMF and show that it originates from the adiabatic approximation to

Quantum spin chains with multiple dynamics

NASA Astrophysics Data System (ADS)

Chen, Xiao; Fradkin, Eduardo; Witczak-Krempa, William

2017-11-01

Many-body systems with multiple emergent time scales arise in various contexts, including classical critical systems, correlated quantum materials, and ultracold atoms. We investigate such nontrivial quantum dynamics in a different setting: a spin-1 bilinear-biquadratic chain. It has a solvable entangled ground state, but a gapless excitation spectrum that is poorly understood. By using large-scale density matrix renormalization group simulations, we find that the lowest excitations have a dynamical exponent z that varies from 2 to 3.2 as we vary a coupling in the Hamiltonian. We find an additional gapless mode with a continuously varying exponent 2 ≤z <2.7 , which establishes the presence of multiple dynamics. In order to explain these striking properties, we construct a continuum wave function for the ground state, which correctly describes the correlations and entanglement properties. We also give a continuum parent Hamiltonian, but show that additional ingredients are needed to capture the excitations of the chain. By using an exact mapping to the nonequilibrium dynamics of a classical spin chain, we find that the large dynamical exponent is due to subdiffusive spin motion. Finally, we discuss the connections to other spin chains and to a family of quantum critical models in two dimensions.

Measurement of untruncated nuclear spin interactions via zero- to ultralow-field nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Blanchard, J. W.; Sjolander, T. F.; King, J. P.; Ledbetter, M. P.; Levine, E. H.; Bajaj, V. S.; Budker, D.; Pines, A.

2015-12-01

Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) provides a new regime for the measurement of nuclear spin-spin interactions free from the effects of large magnetic fields, such as truncation of terms that do not commute with the Zeeman Hamiltonian. One such interaction, the magnetic dipole-dipole coupling, is a valuable source of spatial information in NMR, though many terms are unobservable in high-field NMR, and the coupling averages to zero under isotropic molecular tumbling. Under partial alignment, this information is retained in the form of so-called residual dipolar couplings. We report zero- to ultralow-field NMR measurements of residual dipolar couplings in acetonitrile-2-13C aligned in stretched polyvinyl acetate gels. This permits the investigation of dipolar couplings as a perturbation on the indirect spin-spin J coupling in the absence of an applied magnetic field. As a consequence of working at zero magnetic field, we observe terms of the dipole-dipole coupling Hamiltonian that are invisible in conventional high-field NMR. This technique expands the capabilities of zero- to ultralow-field NMR and has potential applications in precision measurement of subtle physical interactions, chemical analysis, and characterization of local mesoscale structure in materials.

One dimensionalization in the spin-1 Heisenberg model on the anisotropic triangular lattice

NASA Astrophysics Data System (ADS)

Gonzalez, M. G.; Ghioldi, E. A.; Gazza, C. J.; Manuel, L. O.; Trumper, A. E.

2017-11-01

We investigate the effect of dimensional crossover in the ground state of the antiferromagnetic spin-1 Heisenberg model on the anisotropic triangular lattice that interpolates between the regime of weakly coupled Haldane chains (J'≪J ) and the isotropic triangular lattice (J'=J ). We use the density-matrix renormalization group (DMRG) and Schwinger boson theory performed at the Gaussian correction level above the saddle-point solution. Our DMRG results show an abrupt transition between decoupled spin chains and the spirally ordered regime at (J'/J) c˜0.42 , signaled by the sudden closing of the spin gap. Coming from the magnetically ordered side, the computation of the spin stiffness within Schwinger boson theory predicts the instability of the spiral magnetic order toward a magnetically disordered phase with one-dimensional features at (J'/J) c˜0.43 . The agreement of these complementary methods, along with the strong difference found between the intra- and the interchain DMRG short spin-spin correlations for sufficiently large values of the interchain coupling, suggests that the interplay between the quantum fluctuations and the dimensional crossover effects gives rise to the one-dimensionalization phenomenon in this frustrated spin-1 Hamiltonian.

Non-collinear magnetism with analytic Bond-Order Potentials

NASA Astrophysics Data System (ADS)

Ford, Michael E.; Pettifor, D. G.; Drautz, Ralf

2015-03-01

The theory of analytic Bond-Order Potentials as applied to non-collinear magnetic structures of transition metals is extended to take into account explicit rotations of Hamiltonian and local moment matrix elements between locally and globally defined spin-coordinate systems. Expressions for the gradients of the energy with respect to the Hamiltonian matrix elements, the interatomic forces and the magnetic torques are derived. The method is applied to simulations of the rotation of magnetic moments in α iron, as well as α and β manganese, based on d-valent orthogonal tight-binding parametrizations of the electronic structure. A new weighted-average terminator is introduced to improve the convergence of the Bond-Order Potential energies and torques with respect to tight-binding reference values, although the general behavior is qualitatively correct for low-moment expansions.

Rational reduction of periodic propagators for off-period observations.

PubMed

Blanton, Wyndham B; Logan, John W; Pines, Alexander

2004-02-01

Many common solid-state nuclear magnetic resonance problems take advantage of the periodicity of the underlying Hamiltonian to simplify the computation of an observation. Most of the time-domain methods used, however, require the time step between observations to be some integer or reciprocal-integer multiple of the period, thereby restricting the observation bandwidth. Calculations of off-period observations are usually reduced to brute force direct methods resulting in many demanding matrix multiplications. For large spin systems, the matrix multiplication becomes the limiting step. A simple method that can dramatically reduce the number of matrix multiplications required to calculate the time evolution when the observation time step is some rational fraction of the period of the Hamiltonian is presented. The algorithm implements two different optimization routines. One uses pattern matching and additional memory storage, while the other recursively generates the propagators via time shifting. The net result is a significant speed improvement for some types of time-domain calculations.

A Mössbauer spectroscopic study of the six-coordinate high-spin ferrous compound (meso-tetraphenylporphinato) bis(tetrahydrofuran) iron(II)

NASA Astrophysics Data System (ADS)

Boso, Brian; Lang, George; Reed, Christopher A.

1983-03-01

Mössbauer spectra of a polycrystalline form of the six-coordinate high-spin ferrous compound (meso-tetraphenylporphinato) bis(tetrahydrofuran) iron (II) have been recorded over a range of temperatures (4.2-195 K) and magnetic fields (0-6.0 T). Analysis of the spectra using a phenomenological model of the internal magnetic field and using an S=2 spin Hamiltonian, where applicable, yield the sign of Vzz negative, η=0.4, D=6.0 cm-1, E/D=0.1, and Ã*/g*N βN =(-7.2, -7.2, and -24.3 T). These results suggest that the iron experiences an octahedral crystal field, trigonally distorted in the (1, 1, 1) direction, producing a prolate orbital dz2 as the ground state. Crystal field calculations confirm this interpretation by reproducing the spin Hamiltonian parameters listed above. The calculation predicts an orbital doublet 1667 cm-1 above the ground state. Comparisons with deoxyheme proteins and their synthetic analogs suggest some common gross features of the orbital state and structure-related trends in the character of the ground quintet.

Hamiltonian quantum simulation with bounded-strength controls

NASA Astrophysics Data System (ADS)

Bookatz, Adam D.; Wocjan, Pawel; Viola, Lorenza

2014-04-01

We propose dynamical control schemes for Hamiltonian simulation in many-body quantum systems that avoid instantaneous control operations and rely solely on realistic bounded-strength control Hamiltonians. Each simulation protocol consists of periodic repetitions of a basic control block, constructed as a modification of an ‘Eulerian decoupling cycle,’ that would otherwise implement a trivial (zero) target Hamiltonian. For an open quantum system coupled to an uncontrollable environment, our approach may be employed to engineer an effective evolution that simulates a target Hamiltonian on the system while suppressing unwanted decoherence to the leading order, thereby allowing for dynamically corrected simulation. We present illustrative applications to both closed- and open-system simulation settings, with emphasis on simulation of non-local (two-body) Hamiltonians using only local (one-body) controls. In particular, we provide simulation schemes applicable to Heisenberg-coupled spin chains exposed to general linear decoherence, and show how to simulate Kitaev's honeycomb lattice Hamiltonian starting from Ising-coupled qubits, as potentially relevant to the dynamical generation of a topologically protected quantum memory. Additional implications for quantum information processing are discussed.

Equation-of-motion coupled cluster method for the description of the high spin excited states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Musiał, Monika, E-mail: musial@ich.us.edu.pl; Lupa, Łukasz; Kucharski, Stanisław A.

2016-04-21

The equation-of-motion (EOM) coupled cluster (CC) approach in the version applicable for the excitation energy (EE) calculations has been formulated for high spin components. The EE-EOM-CC scheme based on the restricted Hartree-Fock reference and standard amplitude equations as used in the Davidson diagonalization procedure yields the singlet states. The triplet and higher spin components require separate amplitude equations. In the case of quintets, the relevant equations are much simpler and easier to solve. Out of 26 diagrammatic terms contributing to the R{sub 1} and R{sub 2} singlet equations in the case of quintets, only R{sub 2} operator survives with 5more » diagrammatic terms present. In addition all terms engaging three body elements of the similarity transformed Hamiltonian disappear. This indicates a substantial simplification of the theory. The implemented method has been applied to the pilot study of the excited states of the C{sub 2} molecule and quintet states of C and Si atoms.« less

Phase separation in living micellar networks

NASA Astrophysics Data System (ADS)

Cristobal, G.; Rouch, J.; Curély, J.; Panizza, P.

We present a lattice model based on two n→0 spin vectors, capable of treating the thermodynamics of living networks in micellar solutions at any surfactant concentration. We establish an isomorphism between the coupling constants in the two spin vector Hamiltonian and the surfactant energies involved in the micellar situation. Solving this Hamiltonian in the mean-field approximation allows one to calculate osmotic pressure, aggregation number, free end and cross-link densities at any surfactant concentration. We derive a phase diagram, including changes in topology such as the transition between spheres and rods and between saturated and unsaturated networks. A phase separation can be found between a saturated network and a dilute solution composed of long flexible micelles or a saturated network and a solution of spherical micelles.

A portable version of the program of nettar and villafranca for the simulation of electron paramagnetic resonance spectra of powders

NASA Astrophysics Data System (ADS)

Soulié, Edgar; Gaugenot, Jacques

1995-04-01

Nettar and Villafranca wrote in the FORTRAN programming language a computer program which simulates the electron paramagnetic resonance (EPR) spectra of powders (Journal of Magnetic Resonance, vol. 64 (1985) pp. 61-65). The spin Hamiltonian which their program can handle includes the Zeeman electronic interaction, the fine interaction up to the sixth order in the electron spin, a general hyperfine interaction, an isotropic nuclear Zeeman term; anisotropic ligand hyperfine terms are treated to first order in perturbation. The above Hamiltonian, without the ligand hyperfine terms, is treated exactly, i.e. the resonance equation for a transition between states labeled i and j is solved numerically: h.ν=Ei(H)-Ej(H).

Does finite-temperature decoding deliver better optima for noisy Hamiltonians?

NASA Astrophysics Data System (ADS)

Ochoa, Andrew J.; Nishimura, Kohji; Nishimori, Hidetoshi; Katzgraber, Helmut G.

The minimization of an Ising spin-glass Hamiltonian is an NP-hard problem. Because many problems across disciplines can be mapped onto this class of Hamiltonian, novel efficient computing techniques are highly sought after. The recent development of quantum annealing machines promises to minimize these difficult problems more efficiently. However, the inherent noise found in these analog devices makes the minimization procedure difficult. While the machine might be working correctly, it might be minimizing a different Hamiltonian due to the inherent noise. This means that, in general, the ground-state configuration that correctly minimizes a noisy Hamiltonian might not minimize the noise-less Hamiltonian. Inspired by rigorous results that the energy of the noise-less ground-state configuration is equal to the expectation value of the energy of the noisy Hamiltonian at the (nonzero) Nishimori temperature [J. Phys. Soc. Jpn., 62, 40132930 (1993)], we numerically study the decoding probability of the original noise-less ground state with noisy Hamiltonians in two space dimensions, as well as the D-Wave Inc. Chimera topology. Our results suggest that thermal fluctuations might be beneficial during the optimization process in analog quantum annealing machines.

A high-performance Fortran code to calculate spin- and parity-dependent nuclear level densities

NASA Astrophysics Data System (ADS)

Sen'kov, R. A.; Horoi, M.; Zelevinsky, V. G.

2013-01-01

A high-performance Fortran code is developed to calculate the spin- and parity-dependent shell model nuclear level densities. The algorithm is based on the extension of methods of statistical spectroscopy and implies exact calculation of the first and second Hamiltonian moments for different configurations at fixed spin and parity. The proton-neutron formalism is used. We have applied the method for calculating the level densities for a set of nuclei in the sd-, pf-, and pf+g- model spaces. Examples of the calculations for 28Si (in the sd-model space) and 64Ge (in the pf+g-model space) are presented. To illustrate the power of the method we estimate the ground state energy of 64Ge in the larger model space pf+g, which is not accessible to direct shell model diagonalization due to the prohibitively large dimension, by comparing with the nuclear level densities at low excitation energy calculated in the smaller model space pf. Program summaryProgram title: MM Catalogue identifier: AENM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 193181 No. of bytes in distributed program, including test data, etc.: 1298585 Distribution format: tar.gz Programming language: Fortran 90, MPI. Computer: Any architecture with a Fortran 90 compiler and MPI. Operating system: Linux. RAM: Proportional to the system size, in our examples, up to 75Mb Classification: 17.15. External routines: MPICH2 (http://www.mcs.anl.gov/research/projects/mpich2/) Nature of problem: Calculating of the spin- and parity-dependent nuclear level density. Solution method: The algorithm implies exact calculation of the first and second Hamiltonian moments for different configurations at fixed spin and parity. The code is parallelized using the Message Passing Interface and a master-slaves dynamical load-balancing approach. Restrictions: The program uses two-body interaction in a restricted single-level basis. For example, GXPF1A in the pf-valence space. Running time: Depends on the system size and the number of processors used (from 1 min to several hours).

Creating Spin-One Fermions in the Presence of Artificial Spin-Orbit Fields: Emergent Spinor Physics and Spectroscopic Properties

NASA Astrophysics Data System (ADS)

Kurkcuoglu, Doga Murat; de Melo, C. A. R. Sá

2018-05-01

We propose the creation and investigation of a system of spin-one fermions in the presence of artificial spin-orbit coupling, via the interaction of three hyperfine states of fermionic atoms to Raman laser fields. We explore the emergence of spinor physics in the Hamiltonian described by the interaction between light and atoms, and analyze spectroscopic properties such as dispersion relation, Fermi surfaces, spectral functions, spin-dependent momentum distributions and density of states. Connections to spin-one bosons and SU(3) systems is made, as well relations to the Lifshitz transition and Pomeranchuk instability are presented.

On standardization of low symmetry crystal fields

NASA Astrophysics Data System (ADS)

Gajek, Zbigniew

2015-07-01

Standardization methods of low symmetry - orthorhombic, monoclinic and triclinic - crystal fields are formulated and discussed. Two alternative approaches are presented, the conventional one, based on the second-rank parameters and the standardization based on the fourth-rank parameters. Mainly f-electron systems are considered but some guidelines for d-electron systems and the spin Hamiltonian describing the zero-field splitting are given. The discussion focuses on premises for choosing the most suitable method, in particular on inadequacy of the conventional one. Few examples from the literature illustrate this situation.

Magnetoelectric Effect in a Spin-State Transition System

NASA Astrophysics Data System (ADS)

Naka, Makoto; Mizoguchi, Eriko; Nasu, Joji; Ishihara, Sumio

2018-06-01

Magnetic, dielectric, and magnetoelectric properties in a spin-state transition system are examined, motivated by the recent discovery of multiferroic behavior in a cobalt oxide. We construct an effective model Hamiltonian on the basis of the two-orbital Hubbard model, in which the spin-state degrees of freedom in magnetic ions couple with ferroelectric-type lattice distortions. A phase transition occurs from the high-temperature low-spin phase to the low-temperature high-spin ferroelectric phase with an accompanying increase in spin entropy. The calculated results are consistent with the experimental pressure-temperature phase diagram. We predict the magnetic-field induced electric polarization in the low-spin paraelectric phase near the ferroelectric phase boundary.

Magnonic analog of relativistic Zitterbewegung in an antiferromagnetic spin chain

NASA Astrophysics Data System (ADS)

Wang, Weiwei; Gu, Chenjie; Zhou, Yan; Fangohr, Hans

2017-07-01

We theoretically investigate the spin-wave (magnon) excitations in a classical antiferromagnetic spin chain with easy-axis anisotropy. We obtain a Dirac-like equation by linearizing the Landau-Lifshitz-Gilbert equation in this antiferromagnetic system, in contrast to the ferromagnetic system in which a Schrödinger-type equation is derived. The Hamiltonian operator in the Dirac-like equation is a pseudo-Hermitian. We compute and demonstrate relativistic Zitterbewegung (trembling motion) in the antiferromagnetic spin chain by measuring the expectation values of the wave-packet position.

Spin generalization of the Calogero–Moser hierarchy and the matrix KP hierarchy

NASA Astrophysics Data System (ADS)

Pashkov, V.; Zabrodin, A.

2018-05-01

We establish a correspondence between rational solutions to the matrix KP hierarchy and the spin generalization of the Calogero–Moser system on the level of hierarchies. Namely, it is shown that the rational solutions to the matrix KP hierarchy appear to be isomorphic to the spin Calogero–Moser system in a sense that the dynamics of poles of solutions to the matrix KP hierarchy in the higher times is governed by the higher Hamiltonians of the spin Calogero–Moser integrable hierarchy with rational potential.

Adiabatic quantum simulation of quantum chemistry.

PubMed

Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-10-13

We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions.

Parallel pumping of a ferromagnetic nanostripe: Confinement quantization and off-resonant driving

NASA Astrophysics Data System (ADS)

Yarbrough, P. M.; Livesey, K. L.

2018-01-01

The parametric excitation of spin waves in a rectangular, ferromagnetic nanowire in the parallel pump configuration and with an applied field along the long axis of the wire is studied theoretically, using a semi-classical and semi-analytic Hamiltonian approach. We find that as a function of static applied field strength, there are jumps in the pump power needed to excite thermal spin waves. At these jumps, there is the possibility to non-resonantly excite spin waves near kz = 0. Spin waves with negative or positive group velocity and with different standing wave structures across the wire width can be excited by tuning the applied field. By using a magnetostatic Green's function that depends on both the nanowire's width and thickness—rather than just its aspect ratio—we also find that the threshold field strength varies considerably for nanowires with the same aspect ratio but of different sizes. Comparisons between different methods of calculations are made and the advantages and disadvantages of each are discussed.

High-spin europium and gadolinium centers in yttrium-aluminum garnet

NASA Astrophysics Data System (ADS)

Vazhenin, V. A.; Potapov, A. P.; Asatryan, G. R.; Uspenskaya, Yu. A.; Petrosyan, A. G.; Fokin, A. V.

2016-08-01

Electron-spin resonance spectra of Eu2+ and Gd3+ centers substituting Y3+ ions in single-crystal yttrium-aluminum garnet have been studied and the parameters of their rhombic spin Hamiltonian have been determined. The fine-structure parameters of the above ions have been calculated in the superposition model disregarding changes in the angular coordinates of the ligand environment of the impurity defect thus demonstrating the necessity of taking these changes into account.

Structure and magnetic ground states of spin-orbit coupled compound alpha-RuCl3

NASA Astrophysics Data System (ADS)

Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Mandrus, David; Stone, Matthew; Aczel, Adam; Li, Ling; Yiu, Yuen; Lumsden, Mark; Chakoumakos, Bryan; Tennant, Alan; Nagler, Stephen

2015-03-01

The layered material alpha-RuCl3 is composed of stacks of weakly coupled honeycomb lattices of octahedrally coordinated Ru3 + ions. The Ru ion ground state has 5 d electrons in the low spin state, with spin-orbit coupling very strong compared to other terms in the single ion Hamiltonian. The material is therefore an excellent candidate for investigating possible Heisenberg-Kitaev physics. In addition, this compound is very amenable to investigation by neutron scattering to explore the magnetic ground state and excitations in detail. In this talk, we discuss the synthesis of phase-pure alpha-RuCl3 and the characterization of the magnetization, susceptibility, and heat-capacity. We also report neutron diffraction on both powder and single crystal alpha-RuCl3, identifying the low temperature magnetic order observed in the material. The results, when compared to theoretical calculations, shed light on the relative importance of Kitaev and Heisenberg terms in the Hamiltonian. The research is supported by the DOE BES Scientific User Facility Division.

Quantum Stat Mech in a Programmable Spin Chain of Trapped Ions

NASA Astrophysics Data System (ADS)

Monroe, Christopher

2017-04-01

Trapped atomic ions are a versatile and very clean platform for the quantum programming of interacting spin models and the study of quantum nonequilibrium phenomena. When spin-dependent optical dipole forces are applied to a collection of trapped ions, an effective long-range quantum magnetic interaction arises, with reconfigurable and tunable graphs. Following earlier work on many-body spectroscopy and quench dynamics, we have recently studied many body non-thermalization processes in this system. Frustrated Hamiltonian dynamics can lead to prethermalization, and by adding programmable disorder between the sites, we have observed the phenomenon of many body localization (MBL). Finally, by applying a periodically driven Floquet Hamiltonian tempered by MBL, we report the observation of a discrete ``time crystal'' in the stable appearance of a subharmonic response of the system to the periodic drive. This work is supported by the ARO Atomic Physics Program, the AFOSR MURI on Quantum Measurement and Verification, the IARPA LogiQ Program, and the NSF Physics Frontier Center at JQI.

Quantum simulation of the Hubbard model with dopant atoms in silicon

PubMed Central

Salfi, J.; Mol, J. A.; Rahman, R.; Klimeck, G.; Simmons, M. Y.; Hollenberg, L. C. L.; Rogge, S.

2016-01-01

In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose–Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard phenomena such as unconventional superconductivity and spin liquids are more difficult to simulate using cold atoms. To date the required single-site measurements and cooling remain problematic, while only ensemble measurements have been achieved. Here we simulate a two-site Hubbard Hamiltonian at low effective temperatures with single-site resolution using subsurface dopants in silicon. We measure quasi-particle tunnelling maps of spin-resolved states with atomic resolution, finding interference processes from which the entanglement entropy and Hubbard interactions are quantified. Entanglement, determined by spin and orbital degrees of freedom, increases with increasing valence bond length. We find separation-tunable Hubbard interaction strengths that are suitable for simulating strongly correlated phenomena in larger arrays of dopants, establishing dopants as a platform for quantum simulation of the Hubbard model. PMID:27094205

Evolution of multiple quantum coherences with scaled dipolar Hamiltonian

NASA Astrophysics Data System (ADS)

Sánchez, Claudia M.; Buljubasich, Lisandro; Pastawski, Horacio M.; Chattah, Ana K.

2017-08-01

In this article, we introduce a pulse sequence which allows the monitoring of multiple quantum coherences distribution of correlated spin states developed with scaled dipolar Hamiltonian. The pulse sequence is a modification of our previous Proportionally Refocused Loschmidt echo (PRL echo) with phase increment, in order to verify the accuracy of the weighted coherent quantum dynamics. The experiments were carried out with different scaling factors to analyze the evolution of the total magnetization, the time dependence of the multiple quantum coherence orders, and the development of correlated spins clusters. In all cases, a strong dependence between the evolution rate and the weighting factor is observed. Remarkably, all the curves appeared overlapped in a single trend when plotted against the self-time, a new time scale that includes the scaling factor into the evolution time. In other words, the spin system displayed always the same quantum evolution, slowed down as the scaling factor decreases, confirming the high performance of the new pulse sequence.

Quasiparticle Breakdown and Spin Hamiltonian of the Frustrated Quantum Pyrochlore Yb_{2}Ti_{2}O_{7} in a Magnetic Field.

PubMed

Thompson, J D; McClarty, P A; Prabhakaran, D; Cabrera, I; Guidi, T; Coldea, R

2017-08-04

The frustrated pyrochlore magnet Yb_{2}Ti_{2}O_{7} has the remarkable property that it orders magnetically but has no propagating magnons over wide regions of the Brillouin zone. Here we use inelastic neutron scattering to follow how the spectrum evolves in cubic-axis magnetic fields. At high fields we observe, in addition to dispersive magnons, a two-magnon continuum, which grows in intensity upon reducing the field and overlaps with the one-magnon states at intermediate fields leading to strong renormalization of the dispersion relations, and magnon decays. Using heat capacity measurements we find that the low- and high-field regions are smoothly connected with no sharp phase transition, with the spin gap increasing monotonically in field. Through fits to an extensive data set of dispersion relations combined with magnetization measurements, we reevaluate the spin Hamiltonian, finding dominant quantum exchange terms, which we propose are responsible for the anomalously strong fluctuations and quasiparticle breakdown effects observed at low fields.

Simulations of 'decoherence' with noise pulses

NASA Astrophysics Data System (ADS)

Stodolsky, L.

A simulation of decoherence as random noise in the Hamiltonian is studied. The full Hamiltonian for the rf Squid is used, with the parameters chosen such that there is a double-potential well configuration where the two quasi-degenerate lowest levels are well separated from the rest. The results for these first two levels are in quantitative agreement with expectations from the 'spin 1/2' picture for the behaviour of a two-state system.

Nonperturbative stochastic method for driven spin-boson model

NASA Astrophysics Data System (ADS)

Orth, Peter P.; Imambekov, Adilet; Le Hur, Karyn

2013-01-01

We introduce and apply a numerically exact method for investigating the real-time dissipative dynamics of quantum impurities embedded in a macroscopic environment beyond the weak-coupling limit. We focus on the spin-boson Hamiltonian that describes a two-level system interacting with a bosonic bath of harmonic oscillators. This model is archetypal for investigating dissipation in quantum systems, and tunable experimental realizations exist in mesoscopic and cold-atom systems. It finds abundant applications in physics ranging from the study of decoherence in quantum computing and quantum optics to extended dynamical mean-field theory. Starting from the real-time Feynman-Vernon path integral, we derive an exact stochastic Schrödinger equation that allows us to compute the full spin density matrix and spin-spin correlation functions beyond weak coupling. We greatly extend our earlier work [P. P. Orth, A. Imambekov, and K. Le Hur, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.032118 82, 032118 (2010)] by fleshing out the core concepts of the method and by presenting a number of interesting applications. Methodologically, we present an analogy between the dissipative dynamics of a quantum spin and that of a classical spin in a random magnetic field. This analogy is used to recover the well-known noninteracting-blip approximation in the weak-coupling limit. We explain in detail how to compute spin-spin autocorrelation functions. As interesting applications of our method, we explore the non-Markovian effects of the initial spin-bath preparation on the dynamics of the coherence σx(t) and of σz(t) under a Landau-Zener sweep of the bias field. We also compute to a high precision the asymptotic long-time dynamics of σz(t) without bias and demonstrate the wide applicability of our approach by calculating the spin dynamics at nonzero bias and different temperatures.

Number-theoretic nature of communication in quantum spin systems.

PubMed

Godsil, Chris; Kirkland, Stephen; Severini, Simone; Smith, Jamie

2012-08-03

The last decade has witnessed substantial interest in protocols for transferring information on networks of quantum mechanical objects. A variety of control methods and network topologies have been proposed, on the basis that transfer with perfect fidelity-i.e., deterministic and without information loss-is impossible through unmodulated spin chains with more than a few particles. Solving the original problem formulated by Bose [Phys. Rev. Lett. 91, 207901 (2003)], we determine the exact number of qubits in unmodulated chains (with an XY Hamiltonian) that permit transfer with a fidelity arbitrarily close to 1, a phenomenon called pretty good state transfer. We prove that this happens if and only if the number of nodes is n = p - 1, 2p - 1, where p is a prime, or n = 2(m) - 1. The result highlights the potential of quantum spin system dynamics for reinterpreting questions about the arithmetic structure of integers and, in this case, primality.

Spin-dependent Seebeck effects in a graphene superlattice p-n junction with different shapes

NASA Astrophysics Data System (ADS)

Zhou, Benhu; Zhou, Benliang; Yao, Yagang; Zhou, Guanghui; Hu, Ming

2017-10-01

We theoretically calculate the spin-dependent transmission probability and spin Seebeck coefficient for a zigzag-edge graphene nanoribbon p-n junction with periodically attached stubs under a perpendicular magnetic field and a ferromagnetic insulator. By using the nonequilibrium Green’s function method combining with the tight-binding Hamiltonian, it is demonstrated that the spin-dependent transmission probability and spin Seebeck coefficient for two types of superlattices can be modulated by the potential drop, the magnetization strength, the number of periods of the superlattice, the strength of the perpendicular magnetic field, and the Anderson disorder strength. Interestingly, a metal to semiconductor transition occurs as the number of the superlattice for a crossed superlattice p-n junction increases, and its spin Seebeck coefficient is much larger than that for the T-shaped one around the zero Fermi energy. Furthermore, the spin Seebeck coefficient for crossed systems can be much pronounced and their maximum absolute value can reach 528 μV K-1 by choosing optimized parameters. Besides, the spin Seebeck coefficient for crossed p-n junction is strongly enhanced around the zero Fermi energy for a weak magnetic field. Our results provide theoretical references for modulating the thermoelectric properties of a graphene superlattice p-n junction by tuning its geometric structure and physical parameters.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fajardo, E. A.; Zülicke, U.; Winkler, R.

We discuss the universal spin dynamics in quasi-one-dimensional systems including the real spin in narrow-gap semiconductors like InAs and InSb, the valley pseudospin in staggered single-layer graphene, and the combination of real spin and valley pseudospin characterizing single-layer transition metal dichalcogenides (TMDCs) such as MoS2, WS2, MoS2, and WSe2. All these systems can be described by the same Dirac-like Hamiltonian. Spin-dependent observable effects in one of these systems thus have counterparts in each of the other systems. Effects discussed in more detail include equilibrium spin currents, current-induced spin polarization (Edelstein effect), and spin currents generated via adiabatic spin pumping. Ourmore » work also suggests that a long-debated spin-dependent correction to the position operator in single-band models should be absent.« less

Hysteresis and compensation behaviors of spin-3/2 cylindrical Ising nanotube system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kocakaplan, Yusuf; Keskin, Mustafa, E-mail: keskin@erciyes.edu.tr

2014-09-07

The hysteresis and compensation behaviors of the spin-3/2 cylindrical Ising nanotube system are studied within the framework of the effective-field theory with correlations. The effects of the Hamiltonian parameters are investigated on the magnetic and thermodynamic quantities, such as the total magnetization, hysteresis curves, and compensation behaviors of the system. Depending on the Hamiltonian parameters, some characteristic hysteresis behaviors are found, such as the existence of double and triple hysteresis loops. According to Néel classification nomenclature, the system displays Q-, R-, P-, N-, M-, and S- types of compensation behaviors for the appropriate values of the system parameters. We alsomore » compare our results with some recently published theoretical and experimental works and find a qualitatively good agreement.« less

Theoretical studies of the local structures and spin Hamiltonian parameters for Cu2+ in alkaline earth alumino borate glasses

NASA Astrophysics Data System (ADS)

Guo, Jia-Xing; Wu, Shao-Yi; Kuang, Min-Quan; Peng, Li; Wu, Li-Na

2018-01-01

The local structures and spin Hamiltonian parameters are theoretically studied for Cu2+ in alkaline earth alumino borate (XAB, X = Mg, Ca and Sr) glasses by using the perturbation calculations for tetragonally elongated octahedral 3d9 groups. The [CuO6]10- groups are subject to the large relative tetragonal elongation ratios of 15.4%, 13.4% and 13.0% for MgAB, CaAB and SrAB glasses, respectively, arising from the Jahn-Teller effect. The decreasing cubic field parameter Dq, orbital reduction factor k and relative elongation ratio with the increase of the radius of alkaline earth ion X from Mg to Ca or Sr are analyzed for the studied systems in a uniform way.

Rapid convergence of optimal control in NMR using numerically-constructed toggling frames

NASA Astrophysics Data System (ADS)

Coote, Paul; Anklin, Clemens; Massefski, Walter; Wagner, Gerhard; Arthanari, Haribabu

2017-08-01

We present a numerical method for rapidly solving the Bloch equation for an arbitrary time-varying spin-1/2 Hamiltonian. The method relies on fast, vectorized computations such as summation and quaternion multiplication, rather than slow computations such as matrix exponentiation. A toggling frame is constructed in which the Hamiltonian is time-invariant, and therefore has a simple analytical solution. The key insight is that constructing this frame is faster than solving the system dynamics in the original frame. Rapidly solving the Bloch equations for an arbitrary Hamiltonian is particularly useful in the context of NMR optimal control. Optimal control theory can be used to design pulse shapes for a range of tasks in NMR spectroscopy. However, it requires multiple simulations of the Bloch equations at each stage of the algorithm, and for each relevant set of parameters (e.g. chemical shift frequencies). This is typically time consuming. We demonstrate that by working in an appropriate toggling frame, optimal control pulses can be generated much faster. We present a new alternative to the well-known GRAPE algorithm to continuously update the toggling-frame as the optimal pulse is generated, and demonstrate that this approach is extremely fast. The use and benefit of rapid optimal pulse generation is demonstrated for 19F fragment screening experiments.

Exact diagonalization library for quantum electron models

NASA Astrophysics Data System (ADS)

Iskakov, Sergei; Danilov, Michael

2018-04-01

We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including the single-band finite Hubbard cluster and the multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.

Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling

DOE PAGES

Zhou, Miao; Ming, Wenmei; Liu, Zheng; ...

2014-11-19

For potential applications in spintronics and quantum computing, it is desirable to place a quantum spin Hall insulator [i.e., a 2D topological insulator (TI)] on a substrate while maintaining a large energy gap. Here, we demonstrate a unique approach to create the large-gap 2D TI state on a semiconductor surface, based on first-principles calculations and effective Hamiltonian analysis. We show that when heavy elements with strong spin orbit coupling (SOC) such as Bi and Pb atoms are deposited on a patterned H-Si(111) surface into a hexagonal lattice, they exhibit a 2D TI state with a large energy gap of ≥0.5more » eV. The TI state arises from an intriguing substrate orbital filtering effect that selects a suitable orbital composition around the Fermi level, so that the system can be matched onto a four-band effective model Hamiltonian. Furthermore, it is found that within this model, the SOC gap does not increase monotonically with the increasing strength of SOC. These interesting results may shed new light in future design and fabrication of large-gap topological quantum states.« less

Extraction of conformal data in critical quantum spin chains using the Koo-Saleur formula

NASA Astrophysics Data System (ADS)

Milsted, Ashley; Vidal, Guifre

2017-12-01

We study the emergence of two-dimensional conformal symmetry in critical quantum spin chains on the finite circle. Our goal is to characterize the conformal field theory (CFT) describing the universality class of the corresponding quantum phase transition. As a means to this end, we propose and demonstrate automated procedures which, using only the lattice Hamiltonian H =∑jhj as an input, systematically identify the low-energy eigenstates corresponding to Virasoro primary and quasiprimary operators, and assign the remaining low-energy eigenstates to conformal towers. The energies and momenta of the primary operator states are needed to determine the primary operator scaling dimensions and conformal spins, an essential part of the conformal data that specifies the CFT. Our techniques use the action, on the low-energy eigenstates of H , of the Fourier modes Hn of the Hamiltonian density hj. The Hn were introduced as lattice representations of the Virasoro generators by Koo and Saleur [Nucl. Phys. B 426, 459 (1994), 10.1016/0550-3213(94)90018-3]. In this paper, we demonstrate that these operators can be used to extract conformal data in a nonintegrable quantum spin chain.

Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling.

PubMed

Zhou, Miao; Ming, Wenmei; Liu, Zheng; Wang, Zhengfei; Yao, Yugui; Liu, Feng

2014-11-19

For potential applications in spintronics and quantum computing, it is desirable to place a quantum spin Hall insulator [i.e., a 2D topological insulator (TI)] on a substrate while maintaining a large energy gap. Here, we demonstrate a unique approach to create the large-gap 2D TI state on a semiconductor surface, based on first-principles calculations and effective Hamiltonian analysis. We show that when heavy elements with strong spin orbit coupling (SOC) such as Bi and Pb atoms are deposited on a patterned H-Si(111) surface into a hexagonal lattice, they exhibit a 2D TI state with a large energy gap of ≥ 0.5 eV. The TI state arises from an intriguing substrate orbital filtering effect that selects a suitable orbital composition around the Fermi level, so that the system can be matched onto a four-band effective model Hamiltonian. Furthermore, it is found that within this model, the SOC gap does not increase monotonically with the increasing strength of SOC. These interesting results may shed new light in future design and fabrication of large-gap topological quantum states.

The Spin-Orbit Resonant Rotation of Mercury: A Two Degree of Freedom Hamiltonian Model

NASA Astrophysics Data System (ADS)

D'Hoedt, Sandrine; Lemaitre, Anne

2004-04-01

The paper develops a hamiltonian formulation describing the coupled orbital and spin motions of a rigid Mercury rotation about its axis of maximum moment of inertia in the frame of a 3:2 spin orbit resonance; the (ecliptic) obliquity is not constant, the gravitational potential of mercury is developed up to the second degree terms (the only ones for which an approximate numerical value can be given) and is reduced to a two degree of freedom model in the absence of planetary perturbations. Four equilibria can be calculated, corresponding to four different values of the (ecliptic) obliquity. The present situation of Mercury corresponds to one of them, which is proved to be stable. We introduce action-angle variables in the neighborhood of this stable equilibrium, by several successive canonical transformations, so to get two constant frequencies, the first one for the free spin-orbit libration, the other one for the 1:1 resonant precession of both nodes (orbital and rotational) on the ecliptic plane. The numerical values obtained by this simplified model are in perfect agreement with those obtained by Rambaux and Bois [Astron. Astrophys. 413, 381 393].

Effect of hyperfine-induced spin mixing on the defect-enabled spin blockade and spin filtering in GaNAs

NASA Astrophysics Data System (ADS)

Puttisong, Y.; Wang, X. J.; Buyanova, I. A.; Chen, W. M.

2013-03-01

The effect of hyperfine interaction (HFI) on the recently discovered room-temperature defect-enabled spin-filtering effect in GaNAs alloys is investigated both experimentally and theoretically based on a spin Hamiltonian analysis. We provide direct experimental evidence that the HFI between the electron and nuclear spin of the central Ga atom of the spin-filtering defect, namely, the Gai interstitials, causes strong mixing of the electron spin states of the defect, thereby degrading the efficiency of the spin-filtering effect. We also show that the HFI-induced spin mixing can be suppressed by an application of a longitudinal magnetic field such that the electronic Zeeman interaction overcomes the HFI, leading to well-defined electron spin states beneficial to the spin-filtering effect. The results provide a guideline for further optimization of the defect-engineered spin-filtering effect.

Orbitally dependent kinetic exchange in a heterobimetallic pair: Ferromagnetic spin alignment and magnetic anisotropy in the cyano-bridged Cr(III)Fe(II) dimer

NASA Astrophysics Data System (ADS)

Palii, A. V.; Tsukerblat, B. S.; Verdaguer, M.

2002-11-01

The problem of the kinetic exchange interaction in the cyanide-bridged heterobinuclear dimers involving orbitally degenerate transition metal ions is considered. The developed approach is based on the concept of the effective Hamiltonian of the orbitally dependent kinetic exchange. We deduce this many-electron Hamiltonian on the microscopic background so that all relevant biorbital transfer processes are taken into account as well as the properties of the many-electron states. The bioctahedral cyanide-bridged Cr(III)Fe(II) dimer is considered in detail as an example distinctly exhibiting new quantitative and qualitative features of the orbitally dependent exchange and as a structural unit of three-dimensional ferromagnetic crystals {Fe(II)3)Cr(III)(CN62}[middle dot]13H2O. The proposed mechanism of the kinetic exchange involves the electron transfer from the double occupied t2 orbitals of Fe(II) [ground state 5T2(t2)4e2] to the half occupied t2 orbitals of Cr(III) [ground state 4A2(t2)3] resulting in the charge transfer state 3T1(t2)4Cr(II)- 6A1(t2)3e2 Fe(III) and the transfer between the half-occupied t2 orbitals of the metal ions resulting in the charge transfer state 3T1(t2)4Cr(II)- 4T2(t2)3e2 Fe(III). The effective Hamiltonian of the orbitally dependent exchange for the Cr(III)Fe(II) pair deduced within this theoretical framework describes competitive ferro- and antiferromagnetic contributions arising from these two charge transfer states. This Hamiltonian leads to a complex energy pattern, consisting of two interpenetrating Heisenberg-like schemes, one exhibiting ferromagnetic and another one antiferromagnetic splitting. The condition for the ferromagnetic spin alignment in the ground state is deduced. The orbitally dependent terms of the Hamiltonian are shown to give rise to a strong magnetic anisotropy of the system, this result as well as the condition for the spin alignment in the ground term are shown to be out of the scope of the Goodenough-Kanamori rules. Along with the full spin S the energy levels are labeled by the orbital quantum numbers providing thus the direct information about the magnetic anisotropy of the system. Under a reasonable estimation of the excitation energies based on the optical absorption data we conclude that the kinetic exchange in the cyanide-bridged Cr(III)Fe(II) pair leads to the ferromagnetic spin alignment exhibiting at the same time strong axial magnetic anisotropy with C4 easy axis of magnetization.

7TH International Symposium: Nanostructure: Physics and Technology

DTIC Science & Technology

1999-01-01

within the density functional theory [8]. The Hamiltonian (fit and/H 4 for spin 4" and spin 4. electrons, respectively) is given by: fi) - i2--V[ + E,(r...population of higher energy levels by electrons with spin -1/2. This results in increased polarization of luminescence which may exceed 50% (see curve 1 in...that higher energy lines quench at high field. In addition a change in the linewidth of the emission is found for high electric fields. Introduction

One and two-phonon processes of the spin-flip relaxation in quantum dots: Spin-phonon coupling mechanism

NASA Astrophysics Data System (ADS)

Wang, Zi-Wu; Li, Shu-Shen

2012-07-01

We investigate the spin-flip relaxation in quantum dots using a non-radiation transition approach based on the descriptions for the electron-phonon deformation potential and Fröhlich interaction in the Pavlov-Firsov spin-phonon Hamiltonian. We give the comparisons of the electron relaxations with and without spin-flip assisted by one and two-phonon processes. Calculations are performed for the dependence of the relaxation time on the external magnetic field, the temperature and the energy separation between the Zeeman sublevels of the ground and first-excited state. We find that the electron relaxation time of the spin-flip process is more longer by three orders of magnitudes than that of no spin-flip process.

Adiabatic Quantum Simulation of Quantum Chemistry

PubMed Central

Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alán

2014-01-01

We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions. PMID:25308187

Universal adiabatic quantum computation via the space-time circuit-to-Hamiltonian construction.

PubMed

Gosset, David; Terhal, Barbara M; Vershynina, Anna

2015-04-10

We show how to perform universal adiabatic quantum computation using a Hamiltonian which describes a set of particles with local interactions on a two-dimensional grid. A single parameter in the Hamiltonian is adiabatically changed as a function of time to simulate the quantum circuit. We bound the eigenvalue gap above the unique ground state by mapping our model onto the ferromagnetic XXZ chain with kink boundary conditions; the gap of this spin chain was computed exactly by Koma and Nachtergaele using its q-deformed version of SU(2) symmetry. We also discuss a related time-independent Hamiltonian which was shown by Janzing to be capable of universal computation. We observe that in the limit of large system size, the time evolution is equivalent to the exactly solvable quantum walk on Young's lattice.

Universal Adiabatic Quantum Computation via the Space-Time Circuit-to-Hamiltonian Construction

NASA Astrophysics Data System (ADS)

Gosset, David; Terhal, Barbara M.; Vershynina, Anna

2015-04-01

We show how to perform universal adiabatic quantum computation using a Hamiltonian which describes a set of particles with local interactions on a two-dimensional grid. A single parameter in the Hamiltonian is adiabatically changed as a function of time to simulate the quantum circuit. We bound the eigenvalue gap above the unique ground state by mapping our model onto the ferromagnetic X X Z chain with kink boundary conditions; the gap of this spin chain was computed exactly by Koma and Nachtergaele using its q -deformed version of SU(2) symmetry. We also discuss a related time-independent Hamiltonian which was shown by Janzing to be capable of universal computation. We observe that in the limit of large system size, the time evolution is equivalent to the exactly solvable quantum walk on Young's lattice.

Coupled tensorial forms of the second-order effective Hamiltonian for open-subshell atoms in jj-coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jursenas, Rytis, E-mail: Rytis.Jursenas@tfai.vu.l; Merkelis, Gintaras

2011-01-15

General expressions for the second-order effective atomic Hamiltonian are derived for open-subshell atoms in jj-coupling. The expansion terms are presented as N-body (N=0,1,2,3) effective operators given in the second quantization representation in coupled tensorial form. Two alternative coupled tensorial forms for each expansion term have been developed. To reduce the number of expressions of the effective Hamiltonian, the reduced matrix elements of antisymmetric two-particle wavefunctions are involved in the consideration. The general expressions presented allow the determination of the spin-angular part of expansion terms when studying correlation effects dealing with a number of problems in atomic structure calculations.

Kondo effect in systems with dynamical symmetries

NASA Astrophysics Data System (ADS)

Kuzmenko, T.; Kikoin, K.; Avishai, Y.

2004-05-01

This paper is devoted to a systematic exposure of the Kondo physics in quantum dots for which the low-energy spin excitations consist of a few different spin multiplets |SiMi>. Under certain conditions (to be explained below), some of the lowest energy levels ESi are nearly degenerate. The dot in its ground state cannot then be regarded as a simple quantum top, in the sense that beside its spin operator other dot (vector) operators Rn are needed (in order to fully determine its quantum states), which have nonzero matrix elements between states of different spin multiplets ≠0. These Runge-Lenz operators do not appear in the isolated dot Hamiltonian (so in some sense they are “hidden”). Yet, they are exposed when tunneling between dot and leads is switched on. The effective spin Hamiltonian which couples the metallic electron spin s with the operators of the dot then contains exchange terms JnsṡRn besides the ubiquitous ones JisṡSi. The operators Si and Rn generate a dynamical group [usually SO(n)]. Remarkably, the value of n can be controlled by gate voltages, indicating that abstract concepts such as dynamical symmetry groups are experimentally realizable. Moreover, when an external magnetic field is applied, under favorable circumstances the exchange interaction involves solely the Runge-Lenz operators Rn and the corresponding dynamical symmetry group is SU(n). For example, the celebrated group SU(3) is realized in a triple quantum dot with four electrons.

Chaotic dynamics of Heisenberg ferromagnetic spin chain with bilinear and biquadratic interactions

NASA Astrophysics Data System (ADS)

Blessy, B. S. Gnana; Latha, M. M.

2017-10-01

We investigate the chaotic dynamics of one dimensional Heisenberg ferromagnetic spin chain by constructing the Hamiltonian equations of motion. We present the trajectory and phase plots of the system with bilinear and also biquadratic interactions. The stability of the system is analysed in both cases by constructing the Jacobian matrix and by measuring the Lyapunov exponents. The results are illustrated graphically.

The infinite range Heisenberg model and high temperature superconductivity

NASA Astrophysics Data System (ADS)

Tahir-Kheli, Jamil

1992-01-01

The thesis deals with the theory of high temperature superconductivity from the standpoint of three-band Hubbard models.Chapter 1 of the thesis proposes a strongly coupled variational wavefunction that has the three-spin system of an oxygen hole and its two neighboring copper spins in a doublet and the background Cu spins in an eigenstate of the infinite range antiferromagnet. This wavefunction is expected to be a good "zeroth order" wavefunction in the superconducting regime of dopings. The three-spin polaron is stabilized by the hopping terms rather than the copper-oxygen antiferromagnetic coupling Jpd. Considering the effect of the copper-copper antiferromagnetic coupling Jdd, we show that the three-spin polaron cannot be pure Emery (Dg), but must have a non-negligible amount of doublet-u (Du) character for hopping stabilization. Finally, an estimate is made for the magnitude of the attractive coupling of oxygen holes.Chapter 2 presents an exact solution to a strongly coupled Hamiltonian for the motion of oxygen holes in a 1-D Cu-O lattice. The Hamiltonian separates into two pieces: one for the spin degrees of freedom of the copper and oxygen holes, and the other for the charge degrees of freedom of the oxygen holes. The spinon part becomes the Heisenberg antiferromagnet in 1-D that is soluble by the Bethe Ansatz. The holon piece is also soluble by a Bethe Ansatz with simple algebraic relations for the phase shifts.Finally, we show that the nearest neighbor Cu-Cu spin correlation increases linearly with doping and becomes positive at x [...] 0.70.

Galerkin-collocation domain decomposition method for arbitrary binary black holes

NASA Astrophysics Data System (ADS)

Barreto, W.; Clemente, P. C. M.; de Oliveira, H. P.; Rodriguez-Mueller, B.

2018-05-01

We present a new computational framework for the Galerkin-collocation method for double domain in the context of ADM 3 +1 approach in numerical relativity. This work enables us to perform high resolution calculations for initial sets of two arbitrary black holes. We use the Bowen-York method for binary systems and the puncture method to solve the Hamiltonian constraint. The nonlinear numerical code solves the set of equations for the spectral modes using the standard Newton-Raphson method, LU decomposition and Gaussian quadratures. We show convergence of our code for the conformal factor and the ADM mass. Thus, we display features of the conformal factor for different masses, spins and linear momenta.

Quantum phase transition and quench dynamics in the anisotropic Rabi model

NASA Astrophysics Data System (ADS)

Shen, Li-Tuo; Yang, Zhen-Biao; Wu, Huai-Zhi; Zheng, Shi-Biao

2017-01-01

We investigate the quantum phase transition (QPT) and quench dynamics in the anisotropic Rabi model when the ratio of the qubit transition frequency to the oscillator frequency approaches infinity. Based on the Schrieffer-Wolff transformation, we find an anti-Hermitian operator that maps the original Hamiltonian into a one-dimensional oscillator Hamiltonian within the spin-down subspace. We analytically derive the eigenenergy and eigenstate of the normal and superradiant phases and demonstrate that the system undergoes a second-order quantum phase transition at a critical border. The critical border is a straight line in a two-dimensional parameter space which essentially extends the dimensionality of QPT in the Rabi model. By combining the Kibble-Zurek mechanism and the adiabatic dynamics method, we find that the residual energy vanishes as the quench time tends to zero, which is a sharp contrast to the universal scaling where the residual energy diverges in the same limit.

Entanglement Holographic Mapping of Many-Body Localized System by Spectrum Bifurcation Renormalization Group

NASA Astrophysics Data System (ADS)

You, Yi-Zhuang; Qi, Xiao-Liang; Xu, Cenke

We introduce the spectrum bifurcation renormalization group (SBRG) as a generalization of the real-space renormalization group for the many-body localized (MBL) system without truncating the Hilbert space. Starting from a disordered many-body Hamiltonian in the full MBL phase, the SBRG flows to the MBL fixed-point Hamiltonian, and generates the local conserved quantities and the matrix product state representations for all eigenstates. The method is applicable to both spin and fermion models with arbitrary interaction strength on any lattice in all dimensions, as long as the models are in the MBL phase. In particular, we focus on the 1 d interacting Majorana chain with strong disorder, and map out its phase diagram using the entanglement entropy. The SBRG flow also generates an entanglement holographic mapping, which duals the MBL state to a fragmented holographic space decorated with small blackholes.

On the transfer matrix of the supersymmetric eight-vertex model. I. Periodic boundary conditions

NASA Astrophysics Data System (ADS)

Hagendorf, Christian; Liénardy, Jean

2018-03-01

The square-lattice eight-vertex model with vertex weights a, b, c, d obeying the relation (a^2+ab)(b^2+ab) = (c^2+ab)(d^2+ab) and periodic boundary conditions is considered. It is shown that the transfer matrix of the model for L  =  2n  +  1 vertical lines and periodic boundary conditions along the horizontal direction possesses the doubly degenerate eigenvalue \\Thetan = (a+b){\\hspace{0pt}}2n+1 . This proves a conjecture by Stroganov from 2001. The proof uses the supersymmetry of a related XYZ spin-chain Hamiltonian. The eigenstates of the transfer matrix corresponding to \\Thetan are shown to be the ground states of the spin-chain Hamiltonian. Moreover, for positive vertex weights \\Thetan is the largest eigenvalue of the transfer matrix.

Theoretical investigations of the local distortion and spectral properties for VO2+ in SiO2 Glass

NASA Astrophysics Data System (ADS)

Li, Mu-Neng; Zhang, Zhi-Hong; Wu, Shao-Yi

2017-11-01

The local distortions and the spin Hamiltonian parameters g factors g∥, g⊥ and the hyperfine structure constants A∥ and A⊥ for isolated vanadyl ions VO2+ doped in SiO2 glass at 700°C are theoretically investigated from the perturbation formulas of these parameters for a 3d1 ion in tetragonally compressed octahedra. In these formulas, the relationships between local structure of VO2+ ions center and the tetragonal crystal field parameters are established. As a result, the distortion of the ligand octahedron is attributed to the strong axial crystal-fields associated with the short V4+-O2- bond due to the strong V=O bonding in the silica matrix. The theoretical spin Hamiltonian parameters obtained in this work show reasonable agreement with the experimental data.

Physics of Resonating Valence Bond Spin Liquids

NASA Astrophysics Data System (ADS)

Wildeboer, Julia Saskia

This thesis will investigate various aspects of the physics of resonating valence bond spin liquids. After giving an introduction to the world that lies beyond Landau's priciple of symmetry breaking, e.g. giving an overview of exotic magnetic phases and how they can be described and (possibly) found, we will study a spin-rotationally invariant model system with a known parent Hamiltonian, and argue its ground state to lie within a highly sought after exotic phase, namely the Z2 quantum spin liquid phase. A newly developed numerical procedure --Pfaffian Monte Carlo-- will be introduced to amass evidence that our model Hamiltonian indeed exhibits a Z2 quantum spin liquid phase. Subsequently, we will prove a useful mathematical property of the resonating valence bond states: these states are shown to be linearly independent. Various lattices are investigated concerning this property, and its applications and usefullness are discussed. Eventually, we present a simplified model system describing the interplay of the well known Heisenberg interaction and the Dzyaloshinskii-Moriya (DM) interaction term acting on a sawtooth chain. The effect of the interplay between the two interaction couplings on the phase diagram is investigated. To do so, we employ modern techniques such as the density matrix renormalization group (DMRG) scheme. We find that for weak DM interaction the system exhibits valence bond order. However, a strong enough DM coupling destroys this order.

Product operator descriptions of INEPT and RINEPT NMR spectroscopies for ISn (I=1/2, S=3/2) spin systems.

PubMed

Tokatli, Ahmet; Gençten, Azmi; Sahin, Mükerrem; Tezel, Ozden; Bahçeli, Semiha

2004-07-01

The product operator descriptions of INEPT and reverse INEPT (RINEPT) NMR experiments are introduced for weakly coupled ISn (I=1/2, S=3/2 with n=1,2,3) spin systems. Explicit expressions for polarization transfer from spin-3/2 quadrupolar nuclei to spin-1/2 nuclei (and reversed polarization transfer) are given in detail by using the evolutions of product operators under the spin-spin coupling Hamiltonian. The results calculated for the intensities and positions of the observable signals are simulated in the molecules containing the 119Sn (I=1/2) and 35Cl (S=3/2) nuclei at the coupling constant of J(Sn-Cl)=375 Hz by using the Maple programme on computer.

Product operator descriptions of INEPT and RINEPT NMR spectroscopies for ISn ( I=1/2, S=3/2) spin systems

NASA Astrophysics Data System (ADS)

Tokatlı, Ahmet; Gençten, Azmi; Şahin, Mükerrem; Tezel, Özden; Bahçeli, Semiha

2004-07-01

The product operator descriptions of INEPT and reverse INEPT (RINEPT) NMR experiments are introduced for weakly coupled ISn ( I=1/2, S=3/2 with n=1,2,3) spin systems. Explicit expressions for polarization transfer from spin-3/2 quadrupolar nuclei to spin-1/2 nuclei (and reversed polarization transfer) are given in detail by using the evolutions of product operators under the spin-spin coupling Hamiltonian. The results calculated for the intensities and positions of the observable signals are simulated in the molecules containning the 119Sn ( I=1/2) and 35Cl ( S=3/2) nuclei at the coupling constant of JSn-Cl=375 Hz by using the Maple programme on computer.

Non-Abelian S =1 chiral spin liquid on the kagome lattice

NASA Astrophysics Data System (ADS)

Liu, Zheng-Xin; Tu, Hong-Hao; Wu, Ying-Hai; He, Rong-Qiang; Liu, Xiong-Jun; Zhou, Yi; Ng, Tai-Kai

2018-05-01

We study S =1 spin liquid states on the kagome lattice constructed by Gutzwiller-projected px+i py superconductors. We show that the obtained spin liquids are either non-Abelian or Abelian topological phases, depending on the topology of the fermionic mean-field state. By calculating the modular matrices S and T , we confirm that projected topological superconductors are non-Abelian chiral spin liquid (NACSL). The chiral central charge and the spin Hall conductance we obtained agree very well with the S O (3) 1 (or, equivalently, S U (2) 2 ) field-theory predictions. We propose a local Hamiltonian which may stabilize the NACSL. From a variational study, we observe a topological phase transition from the NACSL to the Z2 Abelian spin liquid.

Anisotropic magnetic interactions and spin dynamics in the spin-chain compound Cu (py) 2Br2 : An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Zeisner, J.; Brockmann, M.; Zimmermann, S.; Weiße, A.; Thede, M.; Ressouche, E.; Povarov, K. Yu.; Zheludev, A.; Klümper, A.; Büchner, B.; Kataev, V.; Göhmann, F.

2017-07-01

We compare theoretical results for electron spin resonance (ESR) properties of the Heisenberg-Ising Hamiltonian with ESR experiments on the quasi-one-dimensional magnet Cu (py) 2Br2 (CPB). Our measurements were performed over a wide frequency and temperature range giving insight into the spin dynamics, spin structure, and magnetic anisotropy of this compound. By analyzing the angular dependence of ESR parameters (resonance shift and linewidth) at room temperature, we show that the two weakly coupled inequivalent spin-chain types inside the compound are well described by Heisenberg-Ising chains with their magnetic anisotropy axes perpendicular to the chain direction and almost perpendicular to each other. We further determine the full g tensor from these data. In addition, the angular dependence of the linewidth at high temperatures gives us access to the exponent of the algebraic decay of a dynamical correlation function of the isotropic Heisenberg chain. From the temperature dependence of static susceptibilities, we extract the strength of the exchange coupling (J /kB=52.0 K ) and the anisotropy parameter (δ ≈-0.02 ) of the model Hamiltonian. An independent compatible value of δ is obtained by comparing the exact prediction for the resonance shift at low temperatures with high-frequency ESR data recorded at 4 K . The spin structure in the ordered state implied by the two (almost) perpendicular anisotropy axes is in accordance with the propagation vector determined from neutron scattering experiments. In addition to undoped samples, we study the impact of partial substitution of Br by Cl ions on spin dynamics. From the dependence of the ESR linewidth on the doping level, we infer an effective decoupling of the anisotropic component J δ from the isotropic exchange J in these systems.

Extending geometrical optics: A Lagrangian theory for vector waves

NASA Astrophysics Data System (ADS)

Ruiz, D. E.

2016-10-01

Even diffraction aside, the commonly known equations of geometrical optics (GO) are not entirely accurate. GO considers wave rays as classical particles, which are completely described by their coordinates and momenta, but rays have another degree of freedom, namely, polarization. As a result, wave rays can behave as particles with spin. A well-known example of polarization dynamics is wave-mode conversion, which can be interpreted as rotation of the (classical) ``wave spin.'' However, there are other less-known manifestations of the wave spin, such as polarization precession and polarization-driven bending of ray trajectories. This talk presents recent advances in extending and reformulating GO as a first-principle Lagrangian theory, whose effective-gauge Hamiltonian governs both mentioned polarization phenomena simultaneously. Examples and numerical results are presented. When applied to classical waves, the theory correctly predicts the polarization-driven divergence of left- and right- polarized electromagnetic waves in isotropic media, such as dielectrics and nonmagnetized plasmas. In the case of particles with spin, the formalism also yields a point-particle Lagrangian model for the Dirac electron, i.e. the relativistic spin-1/2 electron, which includes both the Stern-Gerlach spin potential and the Bargmann-Michel-Telegdi spin precession. Additionally, the same theory contributes, perhaps unexpectedly, to the understanding of ponderomotive effects in both wave and particle dynamics; e.g., the formalism allows to obtain the ponderomotive Hamiltonian for a Dirac electron interacting with an arbitrarily large electromagnetic laser field with spin effects included. Supported by the NNSA SSAA Program through DOE Research Grant No. DE-NA0002948, by the U.S. DOE through Contract No. DE-AC02-09CH11466, and by the U.S. DOD NDSEG Fellowship through Contract No. 32-CFR-168a.

Entanglement manipulation by a magnetic pulse in Gd3N@C80 endohedral metallofullerenes on a Cu(0 0 1) surface

NASA Astrophysics Data System (ADS)

Farberovich, Oleg V.; Gritzaenko, Vyacheslav S.

2018-04-01

In this paper we present the results of theoretical calculation of entanglement within a spin structure of Gd3N@C80 under the influence of rectangular impulses. Research is conducted using general spin Hamiltonian within SSNQ (spin system of N-qubits). The calculations of entanglement with various impulses are performed using the time-dependent Landau-Lifshitz-Gilbert equation with spin-spin correlation function. We show that long rectangular impulse (t = 850 ps) can be used for sustaining entanglement value. This allows us to offer a new algorithm which can be used to solve the problem of decoherence in the logical scheme optimization.

Simple universal models capture all classical spin physics.

PubMed

De las Cuevas, Gemma; Cubitt, Toby S

2016-03-11

Spin models are used in many studies of complex systems because they exhibit rich macroscopic behavior despite their microscopic simplicity. Here, we prove that all the physics of every classical spin model is reproduced in the low-energy sector of certain "universal models," with at most polynomial overhead. This holds for classical models with discrete or continuous degrees of freedom. We prove necessary and sufficient conditions for a spin model to be universal and show that one of the simplest and most widely studied spin models, the two-dimensional Ising model with fields, is universal. Our results may facilitate physical simulations of Hamiltonians with complex interactions. Copyright © 2016, American Association for the Advancement of Science.

Surface magnetism in a chiral d -wave superconductor with hexagonal symmetry

NASA Astrophysics Data System (ADS)

Goryo, Jun; Imai, Yoshiki; Rui, W. B.; Sigrist, Manfred; Schnyder, Andreas P.

2017-10-01

Surface properties are examined in a chiral d -wave superconductor with hexagonal symmetry, whose one-body Hamiltonian possesses intrinsic spin-orbit coupling identical to the one characterizing the topological nature of the Kane-Mele honeycomb insulator. In the normal state, spin-orbit coupling gives rise to spontaneous surface spin currents, whereas in the superconducting state, besides the spin currents, there exist also charge surface currents, due to chiral pairing symmetry. Interestingly, the combination of these two currents results in a surface spin polarization, whose spatial dependence is markedly different on the zigzag and armchair surfaces. We discuss various potential candidate materials, such as SrPtAs, which may exhibit these surface properties.

Canonical transformation path to gauge theories of gravity

NASA Astrophysics Data System (ADS)

Struckmeier, J.; Muench, J.; Vasak, D.; Kirsch, J.; Hanauske, M.; Stoecker, H.

2017-06-01

In this paper, the generic part of the gauge theory of gravity is derived, based merely on the action principle and on the general principle of relativity. We apply the canonical transformation framework to formulate geometrodynamics as a gauge theory. The starting point of our paper is constituted by the general De Donder-Weyl Hamiltonian of a system of scalar and vector fields, which is supposed to be form-invariant under (global) Lorentz transformations. Following the reasoning of gauge theories, the corresponding locally form-invariant system is worked out by means of canonical transformations. The canonical transformation approach ensures by construction that the form of the action functional is maintained. We thus encounter amended Hamiltonian systems which are form-invariant under arbitrary spacetime transformations. This amended system complies with the general principle of relativity and describes both, the dynamics of the given physical system's fields and their coupling to those quantities which describe the dynamics of the spacetime geometry. In this way, it is unambiguously determined how spin-0 and spin-1 fields couple to the dynamics of spacetime. A term that describes the dynamics of the "free" gauge fields must finally be added to the amended Hamiltonian, as common to all gauge theories, to allow for a dynamic spacetime geometry. The choice of this "dynamics" Hamiltonian is outside of the scope of gauge theory as presented in this paper. It accounts for the remaining indefiniteness of any gauge theory of gravity and must be chosen "by hand" on the basis of physical reasoning. The final Hamiltonian of the gauge theory of gravity is shown to be at least quadratic in the conjugate momenta of the gauge fields—this is beyond the Einstein-Hilbert theory of general relativity.

A general approach to the electronic spin relaxation of Gd(III) complexes in solutions. Monte Carlo simulations beyond the Redfield limit

NASA Astrophysics Data System (ADS)

Rast, S.; Fries, P. H.; Belorizky, E.; Borel, A.; Helm, L.; Merbach, A. E.

2001-10-01

The time correlation functions of the electronic spin components of a metal ion without orbital degeneracy in solution are computed. The approach is based on the numerical solution of the time-dependent Schrödinger equation for a stochastic perturbing Hamiltonian which is simulated by a Monte Carlo algorithm using discrete time steps. The perturbing Hamiltonian is quite general, including the superposition of both the static mean crystal field contribution in the molecular frame and the usual transient ligand field term. The Hamiltonian of the static crystal field can involve the terms of all orders, which are invariant under the local group of the average geometry of the complex. In the laboratory frame, the random rotation of the complex is the only source of modulation of this Hamiltonian, whereas an additional Ornstein-Uhlenbeck process is needed to describe the time fluctuations of the Hamiltonian of the transient crystal field. A numerical procedure for computing the electronic paramagnetic resonance (EPR) spectra is proposed and discussed. For the [Gd(H2O)8]3+ octa-aqua ion and the [Gd(DOTA)(H2O)]- complex [DOTA=1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclo dodecane] in water, the predictions of the Redfield relaxation theory are compared with those of the Monte Carlo approach. The Redfield approximation is shown to be accurate for all temperatures and for electronic resonance frequencies at and above X-band, justifying the previous interpretations of EPR spectra. At lower frequencies the transverse and longitudinal relaxation functions derived from the Redfield approximation display significantly faster decays than the corresponding simulated functions. The practical interest of this simulation approach is underlined.

Magnetism of metallacrown single-molecule magnets: From a simplest model to realistic systems

NASA Astrophysics Data System (ADS)

Pavlyukh, Y.; Rentschler, E.; Elmers, H. J.; Hübner, W.; Lefkidis, G.

2018-06-01

Electronic and magnetic properties of molecular nanomagnets are determined by competing energy scales due to the crystal field splitting, the exchange interactions between transition metal atoms, and relativistic effects. We present a comprehensive theory embracing all these phenomena based on first-principles calculations. In order to achieve this goal, we start from the FeNi4 cluster as a paradigm. The system can be accurately described on the ab initio level yielding all expected electronic states in a range of multiplicities from 1 to 9, with a ferromagnetic ground state. By adding the spin-orbit coupling between them we obtain the zero-field splitting. This allows to introduce a spin Hamiltonian of a giant spin model, which operates on a smaller energy scale. We compare the computed parameters of this Hamiltonian with the experimental and theoretical magnetic anisotropy energies of the monolayer Ni/Cu(001). In line with them, we find that the anisotropy almost entirely originates from the second-order spin-orbit coupling, the spin-spin coupling constitutes only a small fraction. Finally, we include the ligand atoms in our consideration. This component has a decisive role for the stabilization of molecules in experimental synthesis and characterization, and also substantially complicates the theory by bringing the superexchange mechanisms into play. Since they are higher-order effects involving two hopping matrix elements, not every theory can describe them. Our generalization of the corresponding perturbation theory substantiates the use of complete active space methods for the description of superexchange. At the same time, our numerical results for the {CuFe4} system demonstrate that the Goodenough-Kanamori rules, which are often used to determine the sign of these exchange interactions, cannot deliver quantitative predictions due to the interplay of other mechanisms, e. g., involving multicenter Coulomb integrals. We conclude by comparing ab initio values of the exchange interaction constants for the {CuCu4} and {CuFe4} metallacrown magnetic molecules with experimental values determined by fitting of the magnetic susceptibility curves χMT (T ) , and attribute the remaining discrepancy between them to the role of virtual electron excitations into and out of the active space (dynamical correlations).

Rotational and fine structure of open-shell molecules in nearly degenerate electronic states

NASA Astrophysics Data System (ADS)

Liu, Jinjun

2018-03-01

An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an asymmetric top, this spectroscopic model includes the energy separation between the two states due to difference potential and zero-point energy difference, as well as the spin-orbit (SO), Coriolis, and electron spin-molecular rotation (SR) interactions. Hamiltonian matrices are computed using orbitally and fully symmetrized case (a) and case (b) basis sets. Intensity formulae and selection rules for rotational transitions between a pair of nearly degenerate states and a nondegenerate state have also been derived using all four basis sets. It is demonstrated using real examples of free radicals that the fine structure of a single electronic state can be simulated with either a SR tensor or a combination of SO and Coriolis constants. The related molecular constants can be determined precisely only when all interacting levels are simulated simultaneously. The present study suggests that analysis of rotational and fine structure can provide quantitative insights into vibronic interactions and related effects.

Rigged String Configurations, Bethe Ansatz Qubits, and Conservation of Parity

NASA Astrophysics Data System (ADS)

Lulek, T.

Bethe Ansatz solutions for the Heisenberg Hamiltonian of a one - dimensional magnetic ring of N nodes, each with the spin 1/2, within the XXX model, have been presented as some composite systems, in a spirit of quantum information theory. The constituents are single - node spin states, which organize into strings of various length, and "seas of holes". The former are responsible for dynamics, whereas the latter determine the range of riggings for strings. Another aim was to demonstrate a unification of Bethe Ansatz eigenstates by means of Galois symmetries of finite field extensions. The key observation is that the original eigenproblem is expressible in integers, and thus, for a finite fixed N, the splitting field of the characteristic polynom of the Heisenberg Hamiltonian is also finite. The Galois group of the latter field permutes, by definition, roots of this polynom, which implies permutation of eigenstates. General considerations are demonstrated on the example of heptagon (N = 7), which admits an implementation of a collection of arithmetic qubits, and also demonstrates a special case of degeneration of the spectrum of the Hamiltonian, resulting from conservation of parity, within the realm of rigged string configurations.

Electron paramagnetic resonance spectra of CdO-Al2O3-Bi2O3-B2O3 quaternary glasses containing VO2+ ions

NASA Astrophysics Data System (ADS)

Lalithaphani, A. V.; Srinivas, B.; Hameed, Abdul; Chary, M. Narasimha; Shareefuddin, Md.

2018-04-01

Borate glasses containing different concentrations of heavy metal oxide (CdO) with 2mol% of V2O5 as the paramagnetic probe were prepared by the conventional melt quenching technique. The prepared glasses were characterized by XRD to confirm the amorphous nature. EPR and Optical absorption studies were carried out at room temperature. EPR spectra of these glass samples were recorded at X-band frequency with 100 kHz field modulation at room temperature. From the EPR spectra the spin-Hamiltonian parameters were evaluated. The spin-Hamiltonian parameter values indicated that g|| < g┴ < ge [=2.0023] and A∥︀ > A┴. This suggests that VO2+ ions are present in octahedral sites with tetragonal compression and belong to C4v symmetry with dxy being the ground state. The measure of tetragonal distortion (Δg∥︀/Δg┴)varies non-linearly with glass composition indicating change in tetragonal distortion. The covalency rates were estimated. The number of spins participating in the resonance [N] and susceptibility (χ) values were also evaluated.

Many-body localization proximity effects in platforms of coupled spins and bosons

NASA Astrophysics Data System (ADS)

Marino, J.; Nandkishore, R. M.

2018-02-01

We discuss the onset of many-body localization in a one-dimensional system composed of a XXZ quantum spin chain and a Bose-Hubbard model linearly coupled together. We consider two complementary setups, depending whether spatial disorder is initially imprinted on spins or on bosons; in both cases, we explore the conditions for the disordered portion of the system to localize by proximity of the other clean half. Assuming that the dynamics of one of the two parts develops on shorter time scales than the other, we can adiabatically eliminate the fast degrees of freedom, and derive an effective Hamiltonian for the system's remainder using projection operator techniques. Performing a locator expansion on the strength of the many-body interaction term or on the hopping amplitude of the effective Hamiltonian thus derived, we present results on the stability of the many-body localized phases induced by proximity effect. We also briefly comment on the feasibility of the proposed model through modern quantum optics architectures, with the long-term perspective to realize experimentally, in composite open systems, Anderson or many-body localization proximity effects.

Ferromagnetic bond of Li{sub 10} cluster: An alternative approach in terms of effective ferromagnetic sites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Donoso, Roberto; Fuentealba, Patricio, E-mail: pfuentea@hotmail.es, E-mail: cardena@macul.ciencias.uchile.cl; Cárdenas, Carlos, E-mail: pfuentea@hotmail.es, E-mail: cardena@macul.ciencias.uchile.cl

In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li{sub 10} and Li{sub 8} clusters. The model associates the (lack of-)fitness of Heisenberg Hamiltonian with the degree of (de-)localization of the valence electrons in the cluster. It is shown that a regular Heisenberg Hamiltonian with four coupling constants cannot fully explain the energy of the different spin states. However, a more simple model in which electrons are located not at the position of the nuclei but at the positionmore » of the attractors of the electron localization function succeeds in explaining the energy spectrum and, at the same time, explains the ferromagnetic bond found by Shaik using arguments of valence bond theory. In this way, two different points of view, one more often used in physics, the Heisenberg model, and the other in chemistry, valence bond, come to the same answer to explain those atypical bonds.« less

Magnetoanisotropic spin-triplet Andreev reflection in ferromagnet-Ising superconductor junctions

NASA Astrophysics Data System (ADS)

Lv, Peng; Zhou, Yan-Feng; Yang, Ning-Xuan; Sun, Qing-Feng

2018-04-01

We theoretically study the electronic transport through a ferromagnet-Ising superconductor junction. A tight-binding Hamiltonian describing the Ising superconductor is presented. Then by combining the nonequilibrium Green's function method, the expressions of Andreev reflection coefficient and conductance are obtained. A strong magnetoanisotropic spin-triplet Andreev reflection is shown, and the magnetoanisotropic period is π instead of 2 π as in the conventional magnetoanisotropic system. We demonstrate a significant increase of the spin-triplet Andreev reflection for the single-band Ising superconductor. Furthermore, the dependence of the Andreev reflection on the incident energy and incident angle are also investigated. A complete Andreev reflection can occur when the incident energy is equal to the superconducting gap, regardless of the Fermi energy (spin polarization) of the ferromagnet. For the suitable oblique incidence, the spin-triplet Andreev reflection can be strongly enhanced. In addition, the conductance spectroscopies of both zero bias and finite bias are studied, and the influence of gate voltage, exchange energy, and spin-orbit coupling on the conductance spectroscopy are discussed in detail. The conductance exhibits a strong magnetoanisotropy with period π as the Andreev reflection coefficient. When the magnetization direction is parallel to the junction plane, a large conductance peak always emerges at the superconducting gap. This work offers a comprehensive and systematic study of the spin-triplet Andreev reflection and has an underlying application of π -periodic spin valve in spintronics.

Fictitious spin-12 operators and correlations in quadrupole nuclear spin system

NASA Astrophysics Data System (ADS)

Furman, G. B.; Goren, S. D.; Meerovich, V. M.; Sokolovsky, V. L.

The Hamiltonian and the spin operators for a spin 3/2 are represented in the basis formed by the Kronecker productions of the 2×2 Pauli matrices. This reformulation allows us to represent a spin 3/2 as a system of two coupled fictitious spins 1/2. Correlations between these fictitious spins are studied using well-developed methods. We investigate the temperature and field dependences of correlations, such as mutual information, classical correlations, entanglement, and geometric and quantum discords in the fictitious spin-1/2 system describing a nuclear spin 3/2 which is placed in magnetic and inhomogeneous electric fields. It is shown that the correlations between the fictitious spins demonstrate properties which differ from those of real two-spin systems. In contrast to real systems all the correlations between the fictitious spins do not vanish with increasing external magnetic field; at a high magnetic field the correlations tend to their limiting values. Classical correlations, quantum and geometric discords reveal a pronounced asymmetry relative to the measurements on subsystems (fictitious spins) even in a uniform magnetic field and at symmetrical EFG, η=0. The correlations depend also on the distribution of external charges, on the parameter of symmetry η. At η≠0 quantum and geometric discords have finite values in a zero magnetic field. The proposed approach may be useful in analysis of properties of particles with larger angular momentum, can provide the way to discover new physical phenomenon of quantum correlations, and can be a useful tool for similar definitions of other physical quantities of complex systems.

Harmony of spinning conformal blocks

NASA Astrophysics Data System (ADS)

Schomerus, Volker; Sobko, Evgeny; Isachenkov, Mikhail

2017-03-01

Conformal blocks for correlation functions of tensor operators play an increasingly important role for the conformal bootstrap programme. We develop a universal approach to such spinning blocks through the harmonic analysis of certain bundles over a coset of the conformal group. The resulting Casimir equations are given by a matrix version of the Calogero-Sutherland Hamiltonian that describes the scattering of interacting spinning particles in a 1-dimensional external potential. The approach is illustrated in several examples including fermionic seed blocks in 3D CFT where they take a very simple form.

Exciton Polaritons in a Two-Dimensional Lieb Lattice with Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Whittaker, C. E.; Cancellieri, E.; Walker, P. M.; Gulevich, D. R.; Schomerus, H.; Vaitiekus, D.; Royall, B.; Whittaker, D. M.; Clarke, E.; Iorsh, I. V.; Shelykh, I. A.; Skolnick, M. S.; Krizhanovskii, D. N.

2018-03-01

We study exciton polaritons in a two-dimensional Lieb lattice of micropillars. The energy spectrum of the system features two flat bands formed from S and Px ,y photonic orbitals, into which we trigger bosonic condensation under high power excitation. The symmetry of the orbital wave functions combined with photonic spin-orbit coupling gives rise to emission patterns with pseudospin texture in the flat band condensates. Our Letter shows the potential of polariton lattices for emulating flat band Hamiltonians with spin-orbit coupling, orbital degrees of freedom, and interactions.

Exciton Polaritons in a Two-Dimensional Lieb Lattice with Spin-Orbit Coupling.

PubMed

Whittaker, C E; Cancellieri, E; Walker, P M; Gulevich, D R; Schomerus, H; Vaitiekus, D; Royall, B; Whittaker, D M; Clarke, E; Iorsh, I V; Shelykh, I A; Skolnick, M S; Krizhanovskii, D N

2018-03-02

We study exciton polaritons in a two-dimensional Lieb lattice of micropillars. The energy spectrum of the system features two flat bands formed from S and P_{x,y} photonic orbitals, into which we trigger bosonic condensation under high power excitation. The symmetry of the orbital wave functions combined with photonic spin-orbit coupling gives rise to emission patterns with pseudospin texture in the flat band condensates. Our Letter shows the potential of polariton lattices for emulating flat band Hamiltonians with spin-orbit coupling, orbital degrees of freedom, and interactions.

Anisotropic Rabi model

NASA Astrophysics Data System (ADS)

Xie, Qiong-Tao; Cui, Shuai; Cao, Jun-Peng; Amico, Luigi; Fan, Heng

2014-04-01

We define the anisotropic Rabi model as the generalization of the spin-boson Rabi model: The Hamiltonian system breaks the parity symmetry; the rotating and counterrotating interactions are governed by two different coupling constants; a further parameter introduces a phase factor in the counterrotating terms. The exact energy spectrum and eigenstates of the generalized model are worked out. The solution is obtained as an elaboration of a recently proposed method for the isotropic limit of the model. In this way, we provide a long-sought solution of a cascade of models with immediate relevance in different physical fields, including (i) quantum optics, a two-level atom in single-mode cross-electric and magnetic fields; (ii) solid-state physics, electrons in semiconductors with Rashba and Dresselhaus spin-orbit coupling; and (iii) mesoscopic physics, Josephson-junction flux-qubit quantum circuits.

Lanczos algorithm with matrix product states for dynamical correlation functions

NASA Astrophysics Data System (ADS)

Dargel, P. E.; Wöllert, A.; Honecker, A.; McCulloch, I. P.; Schollwöck, U.; Pruschke, T.

2012-05-01

The density-matrix renormalization group (DMRG) algorithm can be adapted to the calculation of dynamical correlation functions in various ways which all represent compromises between computational efficiency and physical accuracy. In this paper we reconsider the oldest approach based on a suitable Lanczos-generated approximate basis and implement it using matrix product states (MPS) for the representation of the basis states. The direct use of matrix product states combined with an ex post reorthogonalization method allows us to avoid several shortcomings of the original approach, namely the multitargeting and the approximate representation of the Hamiltonian inherent in earlier Lanczos-method implementations in the DMRG framework, and to deal with the ghost problem of Lanczos methods, leading to a much better convergence of the spectral weights and poles. We present results for the dynamic spin structure factor of the spin-1/2 antiferromagnetic Heisenberg chain. A comparison to Bethe ansatz results in the thermodynamic limit reveals that the MPS-based Lanczos approach is much more accurate than earlier approaches at minor additional numerical cost.

Interfering with the neutron spin

NASA Astrophysics Data System (ADS)

Wagh, Apoorva G.; Rakhecha, Veer Chand

2004-07-01

Charge neutrality, a spin frac{1}{2} and an associated magnetic moment of the neu- tron make it an ideal probe of quantal spinor evolutions. Polarized neutron interferometry in magnetic field Hamiltonians has thus scored several firsts such as direct verification of Pauli anticommutation, experimental separation of geometric and dynamical phases and observation of non-cyclic amplitudes and phases. This paper provides a flavour of the physics learnt from such experiments.

The tight binding model study of the role of anisotropic AFM spin ordering in the charge ordered CMR manganites

NASA Astrophysics Data System (ADS)

Kar, J. K.; Panda, Saswati; Rout, G. C.

2017-05-01

We propose here a tight binding model study of the interplay between charge and spin orderings in the CMR manganites taking anisotropic effect due to electron hoppings and spin exchanges. The Hamiltonian consists of the kinetic energies of eg and t2g electrons of manganese ion. It further includes double exchange and Heisenberg interactions. The charge density wave interaction (CDW) describes an extra mechanism for the insulating character of the system. The CDW gap and spin parameters are calculated using Zubarev's Green's function technique and computed self-consistently. The results are reported in this communication.

Quantum Adiabatic Algorithms and Large Spin Tunnelling

NASA Technical Reports Server (NTRS)

Boulatov, A.; Smelyanskiy, V. N.

2003-01-01

We provide a theoretical study of the quantum adiabatic evolution algorithm with different evolution paths proposed in this paper. The algorithm is applied to a random binary optimization problem (a version of the 3-Satisfiability problem) where the n-bit cost function is symmetric with respect to the permutation of individual bits. The evolution paths are produced, using the generic control Hamiltonians H (r) that preserve the bit symmetry of the underlying optimization problem. In the case where the ground state of H(0) coincides with the totally-symmetric state of an n-qubit system the algorithm dynamics is completely described in terms of the motion of a spin-n/2. We show that different control Hamiltonians can be parameterized by a set of independent parameters that are expansion coefficients of H (r) in a certain universal set of operators. Only one of these operators can be responsible for avoiding the tunnelling in the spin-n/2 system during the quantum adiabatic algorithm. We show that it is possible to select a coefficient for this operator that guarantees a polynomial complexity of the algorithm for all problem instances. We show that a successful evolution path of the algorithm always corresponds to the trajectory of a classical spin-n/2 and provide a complete characterization of such paths.

A practical approach to calculate the time evolutions of magnetic field effects on photochemical reactions in nano-structured materials.

PubMed

Yago, Tomoaki; Wakasa, Masanobu

2015-04-21

A practical method to calculate time evolutions of magnetic field effects (MFEs) on photochemical reactions involving radical pairs is developed on the basis of the theory of the chemically induced dynamic spin polarization proposed by Pedersen and Freed. In theory, the stochastic Liouville equation (SLE), including the spin Hamiltonian, diffusion motions of the radical pair, chemical reactions, and spin relaxations, is solved by using the Laplace and the inverse Laplace transformation technique. In our practical approach, time evolutions of the MFEs are successfully calculated by applying the Miller-Guy method instead of the final value theorem to the inverse Laplace transformation process. Especially, the SLE calculations are completed in a short time when the radical pair dynamics can be described by the chemical kinetics consisting of diffusions, reactions and spin relaxations. The SLE analysis with a short calculation time enables one to examine the various parameter sets for fitting the experimental date. Our study demonstrates that simultaneous fitting of the time evolution of the MFE and of the magnetic field dependence of the MFE provides valuable information on the diffusion motions of the radical pairs in nano-structured materials such as micelles where the lifetimes of radical pairs are longer than hundreds of nano-seconds and the magnetic field dependence of the spin relaxations play a major role for the generation of the MFE.

Spontaneous decays of magneto-elastic excitations in non-collinear antiferromagnet (Y,Lu)MnO3

PubMed Central

Oh, Joosung; Le, Manh Duc; Nahm, Ho-Hyun; Sim, Hasung; Jeong, Jaehong; Perring, T. G.; Woo, Hyungje; Nakajima, Kenji; Ohira-Kawamura, Seiko; Yamani, Zahra; Yoshida, Y.; Eisaki, H.; Cheong, S. -W.; Chernyshev, A. L.; Park, Je-Geun

2016-01-01

Magnons and phonons are fundamental quasiparticles in a solid and can be coupled together to form a hybrid quasi-particle. However, detailed experimental studies on the underlying Hamiltonian of this particle are rare for actual materials. Moreover, the anharmonicity of such magnetoelastic excitations remains largely unexplored, although it is essential for a proper understanding of their diverse thermodynamic behaviour and intrinsic zero-temperature decay. Here we show that in non-collinear antiferromagnets, a strong magnon–phonon coupling can significantly enhance the anharmonicity, resulting in the creation of magnetoelastic excitations and their spontaneous decay. By measuring the spin waves over the full Brillouin zone and carrying out anharmonic spin wave calculations using a Hamiltonian with an explicit magnon–phonon coupling, we have identified a hybrid magnetoelastic mode in (Y,Lu)MnO3 and quantified its decay rate and the exchange-striction coupling term required to produce it. PMID:27759004

Spectroscopic properties of Cr3+ ions at the defect sites in cubic fluoroperovskite crystals

NASA Astrophysics Data System (ADS)

Wan-Lun, Yu; Xin-Min, Zhang; La-Xun, Yang; Bao-Qing, Zen

1994-09-01

The spin-Hamiltonian (SH) parameters for the 4A2(F) state of 3d3/3d7 ions for tetragonal and trigonal symmetries are studied as a function of the crystal-field (CF) parameters based on simultaneous diagonalization of the electrostatic, CF, and the spin-orbit-coupling Hamiltonians. The results obtained are compared to those in earlier works. The CF and SH parameters of Cr3+ ions at the A and M vacancies and at codoped Li+ sites in the cubic fluoroperovskites AMF3 are investigated by taking into account the contributions of the defects and the defect-induced lattice distortion. Suitable models are proposed for the lattice distortion, and the distortion parameters are obtained by adjusting them to fit to the observed data for the SH parameters and the energy of the first excited state.

EPR, optical and modeling of Mn(2+) doped sarcosinium oxalate monohydrate.

PubMed

Kripal, Ram; Singh, Manju

2015-01-25

Electron paramagnetic resonance (EPR) study of Mn(2+) ions doped in sarcosinium oxalate monohydrate (SOM) single crystal is done at liquid nitrogen temperature (LNT). EPR spectrum shows a bunch of five fine structure lines and further they split into six hyperfine components. Only one interstitial site was observed. With the help of EPR spectra the spin Hamiltonian parameters including zero field splitting (ZFS) parameters are evaluated. The optical absorption study at room temperature is also done in the wavelength range 195-1100 nm. From this study cubic crystal field splitting parameter, Dq=730 cm(-1) and Racah inter-electronic repulsion parameters B=792 cm(-1), C=2278 cm(-1) are determined. ZFS parameters D and E are also calculated using crystal field parameters from superposition model and microscopic spin Hamiltonian theory. The calculated ZFS parameter values are in good match with the experimental values obtained by EPR. Copyright © 2014 Elsevier B.V. All rights reserved.

The effect of band Jahn-Teller distortion on the magnetoresistivity of manganites: a model study.

PubMed

Rout, G C; Panda, Saswati; Behera, S N

2011-10-05

We present a model study of magnetoresistance through the interplay of magnetisation, structural distortion and external magnetic field for the manganite systems. The manganite system is described by the Hamiltonian which consists of the s-d type double exchange interaction, Heisenberg spin-spin interaction among the core electrons, and the static and dynamic band Jahn-Teller (JT) interaction in the e(g) band. The relaxation time of the e(g) electron is found from the imaginary part of the Green's function using the total Hamiltonian consisting of the interactions due to the electron and phonon. The calculated resistivity exhibits a peak in the pure JT distorted insulating phase separating the low temperature metallic ferromagnetic phase and the high temperature paramagnetic phase. The resistivity is suppressed with the increase of the external magnetic field. The e(g) electron band splitting and its effect on magnetoresistivity is reported here. © 2011 IOP Publishing Ltd

Metric versus observable operator representation, higher spin models

NASA Astrophysics Data System (ADS)

Fring, Andreas; Frith, Thomas

2018-02-01

We elaborate further on the metric representation that is obtained by transferring the time-dependence from a Hermitian Hamiltonian to the metric operator in a related non-Hermitian system. We provide further insight into the procedure on how to employ the time-dependent Dyson relation and the quasi-Hermiticity relation to solve time-dependent Hermitian Hamiltonian systems. By solving both equations separately we argue here that it is in general easier to solve the former. We solve the mutually related time-dependent Schrödinger equation for a Hermitian and non-Hermitian spin 1/2, 1 and 3/2 model with time-independent and time-dependent metric, respectively. In all models the overdetermined coupled system of equations for the Dyson map can be decoupled algebraic manipulations and reduces to simple linear differential equations and an equation that can be converted into the non-linear Ermakov-Pinney equation.

Evaluation of Spin Hamiltonian Parameters and Local Structure of Cu2+-doped Ion in xK2SO4-(50 - x)Na2SO4-50ZnSO4 Glasses with Various K2SO4 Concentrations

NASA Astrophysics Data System (ADS)

Ding, Ch.-Ch.; Wu, Sh.-Y.; Xu, Y.-Q.; Zhang, L.-J.; He, J.-J.

2018-03-01

The spin Hamiltonian parameters (SHPs), i.e., g factors and hyperfine structure constants, and local structures are theoretically studied by analyzing tetragonally elongated 3d9 clusters for Cu2+ in xK2SO4-(50 - x)Na2SO4-50ZnSO4 glasses with various K2SO4 concentrations x. The concentration dependences of the SHPs are attributed to the parabolic decreases of the cubic field parameter Dq, orbital reduction factor k, relative tetragonal elongation ratio τ, and core polarization constant κ with x. The [CuO6]10- clusters are found to undergo significant elongations of about 17% due to the Jahn-Teller effect. The calculated cubic field splittings and the SHPs at various concentrations agree well with the experimental data.

Diamond nitrogen vacancy electronic and nuclear spin-state anti-crossings under weak transverse magnetic fields

NASA Astrophysics Data System (ADS)

Clevenson, Hannah; Chen, Edward; Dolde, Florian; Teale, Carson; Englund, Dirk; Braje, Danielle

2016-05-01

We report on detailed studies of electronic and nuclear spin states in the diamond nitrogen vacancy (NV) center under moderate transverse magnetic fields. We numerically predict and experimentally verify a previously unobserved NV ground state hyperfine anti-crossing occurring at magnetic bias fields as low as tens of Gauss - two orders of magnitude lower than previously reported hyperfine anti-crossings at ~ 510 G and ~ 1000 G axial magnetic fields. We then discuss how this regime can be optimized for magnetometry and other sensing applications and propose a method for how the nitrogen-vacancy ground state Hamiltonian can be manipulated by small transverse magnetic fields to polarize the nuclear spin state. Acknowlegement: The Lincoln Laboratory portion of this work is sponsored by the Assistant Secretary of Defense for Research & Engineering under Air Force Contract #FA8721-05-C-0002. Opinions, interpretations, conclusions and recommendations are those of the authors and are not necessarily endorsed by the United States Government.

Tunable two-dimensional arrays of single Rydberg atoms for realizing quantum Ising models

NASA Astrophysics Data System (ADS)

Labuhn, Henning; Barredo, Daniel; Ravets, Sylvain; de Léséleuc, Sylvain; Macrì, Tommaso; Lahaye, Thierry; Browaeys, Antoine

2016-06-01

Spin models are the prime example of simplified many-body Hamiltonians used to model complex, strongly correlated real-world materials. However, despite the simplified character of such models, their dynamics often cannot be simulated exactly on classical computers when the number of particles exceeds a few tens. For this reason, quantum simulation of spin Hamiltonians using the tools of atomic and molecular physics has become a very active field over the past years, using ultracold atoms or molecules in optical lattices, or trapped ions. All of these approaches have their own strengths and limitations. Here we report an alternative platform for the study of spin systems, using individual atoms trapped in tunable two-dimensional arrays of optical microtraps with arbitrary geometries, where filling fractions range from 60 to 100 per cent. When excited to high-energy Rydberg D states, the atoms undergo strong interactions whose anisotropic character opens the way to simulating exotic matter. We illustrate the versatility of our system by studying the dynamics of a quantum Ising-like spin-1/2 system in a transverse field with up to 30 spins, for a variety of geometries in one and two dimensions, and for a wide range of interaction strengths. For geometries where the anisotropy is expected to have small effects on the dynamics, we find excellent agreement with ab initio simulations of the spin-1/2 system, while for strongly anisotropic situations the multilevel structure of the D states has a measurable influence. Our findings establish arrays of single Rydberg atoms as a versatile platform for the study of quantum magnetism.

Dependence of nuclear quadrupole resonance transitions on the electric field gradient asymmetry parameter for nuclides with half-integer spins

DOE PAGES

Cho, Herman

2016-02-28

Allowed transition energies and eigenstate expansions have been calculated and tabulated in numerical form as functions of the electric field gradient asymmetry parameter for the zero field Hamiltonian of quadrupolar nuclides with I = 3/2,5/2,7/2, and 9/2. These results are essential to interpret nuclear quadrupole resonance (NQR) spectra and extract accurate values of the electric field gradient tensors. Furthermore, applications of NQR methods to studies of electronic structure in heavy element systems are proposed.

Parallel Douglas-Kroll Energy and Gradients in NWChem. Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets.

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Jong, Wibe A.; Harrison, Robert J.; Dixon, David A.

A parallel implementation of the spin-free one-electron Douglas-Kroll(-Hess) Hamiltonian (DKH) in NWChem is discussed. An efficient and accurate method to calculate DKH gradients is introduced. It is shown that the use of standard (non-relativistic) contracted basis set can produce erroneous results for elements beyond the first row elements. The generation of DKH contracted cc-pVXZ (X = D, T, Q, 5) basis sets for H, He, B - Ne, Al - Ar, and Ga - Br will be discussed.

Order by disorder and gaugelike degeneracy in a quantum pyrochlore antiferromagnet.

PubMed

Henley, Christopher L

2006-02-03

The (three-dimensional) pyrochlore lattice antiferromagnet with Heisenberg spins of large spin length S is a highly frustrated model with a macroscopic degeneracy of classical ground states. The zero-point energy of (harmonic-order) spin-wave fluctuations distinguishes a subset of these states. I derive an approximate but illuminating effective Hamiltonian, acting within the subspace of Ising spin configurations representing the collinear ground states. It consists of products of Ising spins around loops, i.e., has the form of a Z2 lattice gauge theory. The remaining ground-state entropy is still infinite but not extensive, being O(L) for system size O(L3). All these ground states have unit cells bigger than those considered previously.

Topological order following a quantum quench

NASA Astrophysics Data System (ADS)

Tsomokos, Dimitris I.; Hamma, Alioscia; Zhang, Wen; Haas, Stephan; Fazio, Rosario

2009-12-01

We determine the conditions under which topological order survives a rapid quantum quench. Specifically, we consider the case where a quantum spin system is prepared in the ground state of the toric code model and, after the quench, it evolves with a Hamiltonian that does not support topological order. We provide analytical results supported by numerical evidence for a variety of quench Hamiltonians. The robustness of topological order under nonequilibrium situations is tested by studying the topological entropy and a dynamical measure, which makes use of the similarity between partial density matrices obtained from different topological sectors.

Thermodynamic properties of Fermi gases in states with defined many-body spins

NASA Astrophysics Data System (ADS)

Yurovsky, Vladimir

2016-05-01

Zero-range interactions in cold spin- 1 / 2 Fermi gases can be described by single interaction strength, since collisions of atoms in the same spin state are forbidden by the Pauli principle. In a spin-independent trap potential (even in the presence of a homogeneous spin-dependent external field), the gas can persist in a state with the given many-body spin, since the spin operator commutes with the Hamiltonian. Spin and spatial degrees of freedom in such systems are separated, and the spin and spatial wavefunctions form non-Abelian irreducible representations of the symmetric group, unless the total spin is S = N / 2 for N atoms (see). Although the total wavefunction, being a linear combination of products of the spin and spatial functions, is permutation-antisymmetric, the non-Abelian permutation symmetry is disclosed in the matrix elements and, as demonstrated here, in thermodynamic properties. The effects include modification of the specific heat and compressibility of the gas.

A Fock space coupled cluster study on the electronic structure of the UO(2), UO(2) (+), U(4+), and U(5+) species.

PubMed

Infante, Ivan; Eliav, Ephraim; Vilkas, Marius J; Ishikawa, Yasuyuki; Kaldor, Uzi; Visscher, Lucas

2007-09-28

The ground and excited states of the UO(2) molecule have been studied using a Dirac-Coulomb intermediate Hamiltonian Fock-space coupled cluster approach (DC-IHFSCC). This method is unique in describing dynamic and nondynamic correlation energies at relatively low computational cost. Spin-orbit coupling effects have been fully included by utilizing the four-component Dirac-Coulomb Hamiltonian from the outset. Complementary calculations on the ionized systems UO(2) (+) and UO(2) (2+) as well as on the ions U(4+) and U(5+) were performed to assess the accuracy of this method. The latter calculations improve upon previously published theoretical work. Our calculations confirm the assignment of the ground state of the UO(2) molecule as a (3)Phi(2u) state that arises from the 5f(1)7s(1) configuration. The first state from the 5f(2) configuration is found above 10,000 cm(-1), whereas the first state from the 5f(1)6d(1) configuration is found at 5,047 cm(-1).

The multifacet graphically contracted function method. I. Formulation and implementation

NASA Astrophysics Data System (ADS)

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.

2014-08-01

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N2n4) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

The multifacet graphically contracted function method. I. Formulation and implementation.

PubMed

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N(2)n(4)) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

Local nature of impurity induced spin-orbit torques

NASA Astrophysics Data System (ADS)

Nikolaev, Sergey; Kalitsov, Alan; Chshiev, Mairbec; Mryasov, Oleg

Spin-orbit torques are of a great interest due to their potential applications for spin electronics. Generally, it originates from strong spin orbit coupling of heavy 4d/5d elements and its mechanism is usually attributed either to the Spin Hall effect or Rashba spin-orbit coupling. We have developed a quantum-mechanical approach based on the non-equilibrium Green's function formalism and tight binding Hamiltonian model to study spin-orbit torques and extended our theory for the case of extrinsic spin-orbit coupling induced by impurities. For the sake of simplicity, we consider a magnetic material on a two dimensional lattice with a single non-magnetic impurity. However, our model can be easily extended for three dimensional layered heterostructures. Based on our calculations, we present the detailed analysis of the origin of local spin-orbit torques and persistent charge currents around the impurity, that give rise to spin-orbit torques even in equilibrium and explain the existence of anisotropy.

Magnetic anisotropy in nickel complexes as determined by combined magnetic susceptibility/magnetization/theoretical studies

NASA Astrophysics Data System (ADS)

Mašlejová, Anna; Boča, Roman; Dlháň, L.'ubor; Herchel, Radovan

2004-05-01

The zero-field splitting in nickel(II) complexes was modeled by considering all relevant operators (electron repulsion, crystal-field, spin-orbit coupling, orbital-Zeeman, and spin-Zeeman) in the complete basis set spanned by d n-atomic terms. D-values between weak and strong crystal field limits were evaluated from the crystal-field multiplets as well as using the spin Hamiltonian formalism. Importance of the anisotropic orbital reduction factors is discussed and exemplified by D/hc=-22 cm-1 as subtracted from magnetic data for [Ni(imidazole) 4(acetate) 2] complex.

Spin-based quantum computation in multielectron quantum dots

NASA Astrophysics Data System (ADS)

Hu, Xuedong; Das Sarma, S.

2001-10-01

In a quantum computer the hardware and software are intrinsically connected because the quantum Hamiltonian (or more precisely its time development) is the code that runs the computer. We demonstrate this subtle and crucial relationship by considering the example of electron-spin-based solid-state quantum computer in semiconductor quantum dots. We show that multielectron quantum dots with one valence electron in the outermost shell do not behave simply as an effective single-spin system unless special conditions are satisfied. Our work compellingly demonstrates that a delicate synergy between theory and experiment (between software and hardware) is essential for constructing a quantum computer.

Strain engineering of the silicon-vacancy center in diamond

NASA Astrophysics Data System (ADS)

Meesala, Srujan; Sohn, Young-Ik; Pingault, Benjamin; Shao, Linbo; Atikian, Haig A.; Holzgrafe, Jeffrey; Gündoǧan, Mustafa; Stavrakas, Camille; Sipahigil, Alp; Chia, Cleaven; Evans, Ruffin; Burek, Michael J.; Zhang, Mian; Wu, Lue; Pacheco, Jose L.; Abraham, John; Bielejec, Edward; Lukin, Mikhail D.; Atatüre, Mete; Lončar, Marko

2018-05-01

We control the electronic structure of the silicon-vacancy (SiV) color-center in diamond by changing its static strain environment with a nano-electro-mechanical system. This allows deterministic and local tuning of SiV optical and spin transition frequencies over a wide range, an essential step towards multiqubit networks. In the process, we infer the strain Hamiltonian of the SiV revealing large strain susceptibilities of order 1 PHz/strain for the electronic orbital states. We identify regimes where the spin-orbit interaction results in a large strain susceptibility of order 100 THz/strain for spin transitions, and propose an experiment where the SiV spin is strongly coupled to a nanomechanical resonator.

First- and second-order metal-insulator phase transitions and topological aspects of a Hubbard-Rashba system

NASA Astrophysics Data System (ADS)

Marcelino, Edgar

2017-05-01

This paper considers a model consisting of a kinetic term, Rashba spin-orbit coupling and short-range Coulomb interaction at zero temperature. The Coulomb interaction is decoupled by a mean-field approximation in the spin channel using field theory methods. The results feature a first-order phase transition for any finite value of the chemical potential and quantum criticality for vanishing chemical potential. The Hall conductivity is also computed using the Kubo formula in a mean-field effective Hamiltonian. In the limit of infinite mass the kinetic term vanishes and all the phase transitions are of second order; in this case the spontaneous symmetry-breaking mechanism adds a ferromagnetic metallic phase to the system and features a zero-temperature quantization of the Hall conductivity in the insulating one.

Self-interaction-corrected local-spin-density calculations for rare earth materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Svane, A.; Temmerman, W.M.; Szotek, Z.

2000-04-20

The ab initio self-interaction-corrected (SIC) local-spin-density (LSD) approximation is discussed with emphasis on the ability to describe localized f-electron states in rare earth solids. Two methods for minimizing the SIC-LSD total energy functional are discussed, one using a unified Hamiltonian for all electron states, thus having the advantages of Bloch's theorem, the other one employing an iterative scheme in real space. Results for cerium and cerium compounds as well as other rare earths are presented. For the cerium compounds the onset of f-electron delocalization can be accurately described, including the intricate isostructural phase transitions in elemental cerium and CeP. Inmore » Pr and Sm the equilibrium lattice constant and zero temperature equation of state is greatly improved in comparison with the LSD results.« less

A first theoretical realization of honeycomb topological magnon insulator.

PubMed

Owerre, S A

2016-09-28

It has been recently shown that in the Heisenberg (anti)ferromagnet on the honeycomb lattice, the magnons (spin wave quasipacticles) realize a massless two-dimensional (2D) Dirac-like Hamiltonian. It was shown that the Dirac magnon Hamiltonian preserves time-reversal symmetry defined with the sublattice pseudo spins and the Dirac points are robust against magnon-magnon interactions. The Dirac points also occur at nonzero energy. In this paper, we propose a simple realization of nontrivial topology (magnon edge states) in this system. We show that the Dirac points are gapped when the inversion symmetry of the lattice is broken by introducing a next-nearest neighbour Dzyaloshinskii-Moriya (DM) interaction. Thus, the system realizes magnon edge states similar to the Haldane model for quantum anomalous Hall effect in electronic systems. However, in contrast to electronic spin current where dissipation can be very large due to Ohmic heating, noninteracting topological magnons can propagate for a long time without dissipation as magnons are uncharged particles. We observe the same magnon edge states for the XY model on the honeycomb lattice. Remarkably, in this case the model maps to interacting hardcore bosons on the honeycomb lattice. Quantum magnetic systems with nontrivial magnon edge states are called topological magnon insulators. They have been studied theoretically on the kagome lattice and recently observed experimentally on the kagome magnet Cu(1-3, bdc) with three magnon bulk bands. Our results for the honeycomb lattice suggests an experimental procedure to search for honeycomb topological magnon insulators within a class of 2D quantum magnets and ultracold atoms trapped in honeycomb optical lattices. In 3D lattices, Dirac and Weyl points were recently studied theoretically, however, the criteria that give rise to them were not well-understood. We argue that the low-energy Hamiltonian near the Weyl points should break time-reversal symmetry of the pseudo spins. Thus, recovering the same criteria in electronic systems.

Nuclear structure for SNe r- and neutrino processes

NASA Astrophysics Data System (ADS)

Suzuki, Toshio

2014-09-01

SNe r- and neutrino-processes are investigated based on recent advances in the studies of spin responses in nuclei. New shell-model Hamiltonians, which can well describe spin responses in nuclei with proper tensor components, are used to make accurate evaluations of reaction cross sections and rates in astrophysical processes. Nucleosyntheses in SNe r- and ν -processes as well as rp-processes are discussed with these new reaction rates with improved accuracies. (1) Beta-decay rates for N = 126 isotones are evaluated by shell-model calculations, and new rates are applied to study r-process nucleosynthesis in SNe's around its third peak as well as beyond the peak region up to uranium. (2) ν -processes for light-element synthesis in core-collapse SNe are studied with a new shell-model Hamiltonian in p-shell, SFO. Effects of MSW ν -oscillations on the production yields of 7Li and 11B and sensitivity of the yield ratio on ν -oscillation parameters are discussed. ν -induced reactions on 16O are also studied. (3) A new shell-model Hamiltonian in pf-shell, GXPF1J, is used to evaluate e-capture rates in pf-shell nuclei at stellar environments. New e-capture rates are applied to study nucleosynthesis in type-Ia supernova explosions, rp-process and X-ray bursts.

Undecidability of the spectral gap.

PubMed

Cubitt, Toby S; Perez-Garcia, David; Wolf, Michael M

2015-12-10

The spectral gap--the energy difference between the ground state and first excited state of a system--is central to quantum many-body physics. Many challenging open problems, such as the Haldane conjecture, the question of the existence of gapped topological spin liquid phases, and the Yang-Mills gap conjecture, concern spectral gaps. These and other problems are particular cases of the general spectral gap problem: given the Hamiltonian of a quantum many-body system, is it gapped or gapless? Here we prove that this is an undecidable problem. Specifically, we construct families of quantum spin systems on a two-dimensional lattice with translationally invariant, nearest-neighbour interactions, for which the spectral gap problem is undecidable. This result extends to undecidability of other low-energy properties, such as the existence of algebraically decaying ground-state correlations. The proof combines Hamiltonian complexity techniques with aperiodic tilings, to construct a Hamiltonian whose ground state encodes the evolution of a quantum phase-estimation algorithm followed by a universal Turing machine. The spectral gap depends on the outcome of the corresponding 'halting problem'. Our result implies that there exists no algorithm to determine whether an arbitrary model is gapped or gapless, and that there exist models for which the presence or absence of a spectral gap is independent of the axioms of mathematics.

Universality class of non-Fermi-liquid behavior in mixed-valence systems

NASA Astrophysics Data System (ADS)

Zhang, Guang-Ming; Su, Zhao-Bin; Yu, Lu

1996-01-01

A generalized Anderson single-impurity model with off-site Coulomb interactions is derived from the extended three-band Hubbard model, originally proposed to describe the physics of the copper oxides. Using the Abelian bosonization technique and canonical transformations, an effective Hamiltonian is derived in the strong-coupling limit, which is essentially analogous to the Toulouse limit of the ordinary Kondo problem. In this limit, the effective Hamiltonian can be exactly solved, with a mixed-valence quantum critical point separating two different Fermi-liquid phases, i.e., the Kondo phase and the empty orbital phase. In the mixed-valence quantum critical regime, the local moment is only partially quenched and x-ray edge singularities are generated. Around the quantum critical point, a type of non-Fermi-liquid behavior is predicted with an extra specific heat Cimp~T1/4 and a singular spin susceptibility χimp~T-3/4. At the same time, the effective Hamiltonian under single occupancy is transformed into a resonant-level model, from which the correct Kondo physical properties (specific heat, spin susceptibility, and an enhanced Wilson ratio) are easily rederived. Finally, a brief discussion is given to relate these theoretical results to observations in UPdxCu5-x (x=1,1.5) alloys, which show single-impurity critical behavior consistent with our predictions.

Excitation spectrum and staggering transformations in lattice quantum models.

PubMed

Faria da Veiga, Paulo A; O'Carroll, Michael; Schor, Ricardo

2002-08-01

We consider the energy-momentum excitation spectrum of diverse lattice Hamiltonian operators: the generator of the Markov semigroup of Ginzburg-Landau models with Langevin stochastic dynamics, the Hamiltonian of a scalar quantum field theory, and the Hamiltonian associated with the transfer matrix of a classical ferromagnetic spin system at high temperature. The low-lying spectrum consists of a one-particle state and a two-particle band. The two-particle spectrum is determined using a lattice version of the Bethe-Salpeter equation. In addition to the two-particle band, depending on the lattice dimension and on the attractive or repulsive character of the interaction between the particles of the system, there is, respectively, a bound state below or above the two-particle band. We show how the existence or nonexistence of these bound states can be understood in terms of a nonrelativistic single-particle lattice Schrödinger Hamiltonian with a delta potential. A staggering transformation relates the spectra of the attractive and the repulsive cases.

Mass-number and excitation-energy dependence of the spin cutoff parameter

DOE PAGES

Grimes, S. M.; Voinov, A. V.; Massey, T. N.

2016-07-12

Here, the spin cutoff parameter determining the nuclear level density spin distribution ρ(J) is defined through the spin projection as < J 2 z > 1/2 or equivalently for spherical nuclei, (< J(J+1) >/3) 1/2. It is needed to divide the total level density into levels as a function of J. To obtain the total level density at the neutron binding energy from the s-wave resonance count, the spin cutoff parameter is also needed. The spin cutoff parameter has been calculated as a function of excitation energy and mass with a super-conducting Hamiltonian. Calculations have been compared with two commonlymore » used semiempirical formulas. A need for further measurements is also observed. Some complications for deformed nuclei are discussed. The quality of spin cut off parameter data derived from isomeric ratio measurement is examined.« less

Interplay between the spin transfer and spin orbit torques on domain walls at the 5d/3d-alloy interfaces

NASA Astrophysics Data System (ADS)

Kalitsov, Alan; Okatov, Sergey; Zarzhitsky, Pavel; Chshiev, Mairbek; Velev, Julian; Butler, William; Mryasov, Oleg

2014-03-01

The manipulations of domain wall (DW) in thin ferromagnetic layers by current and the spin-orbit coupling (SOC) have attracted significant interest. We report two band model calculations of the spin torque (ST) and the spin current (SC) at 5d/3d interfaces with head-to-head, Bloch and Neel DWs. These calculations are based on the non-equilibrium Green Function formalism and the tight binding Hamiltonian including the s-d exchange interactions and the Rashba SOC parameterized on the basis of ab-initio calculations for Fe/W, FeCo/Ta and Co/Pt interfaces. We find that SOC significantly modifies the ST and violates relations between the spin transfer torque and the divergence of the spin current. This work was supported in part by a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

Spin eigen-states of Dirac equation for quasi-two-dimensional electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eremko, Alexander, E-mail: eremko@bitp.kiev.ua; Brizhik, Larissa, E-mail: brizhik@bitp.kiev.ua; Loktev, Vadim, E-mail: vloktev@bitp.kiev.ua

Dirac equation for electrons in a potential created by quantum well is solved and the three sets of the eigen-functions are obtained. In each set the wavefunction is at the same time the eigen-function of one of the three spin operators, which do not commute with each other, but do commute with the Dirac Hamiltonian. This means that the eigen-functions of Dirac equation describe three independent spin eigen-states. The energy spectrum of electrons confined by the rectangular quantum well is calculated for each of these spin states at the values of energies relevant for solid state physics. It is shownmore » that the standard Rashba spin splitting takes place in one of such states only. In another one, 2D electron subbands remain spin degenerate, and for the third one the spin splitting is anisotropic for different directions of 2D wave vector.« less

Spin-orbit coupling controlled ground state in Sr 2 ScOsO 6

DOE PAGES

Taylor, A. E.; Morrow, R.; Fishman, R. S.; ...

2016-06-27

In this paper, we report neutron scattering experiments which reveal a large spin gap in the magnetic excitation spectrum of weakly-monoclinic double perovskite Sr 2ScOsO 6. The spin gap is demonstrative of appreciable spin-orbit-induced anisotropy, despite nominally orbitally-quenched 5d 3Os 5+ ions. The system is successfully modeled including nearest neighbor interactions in a Heisenberg Hamiltonian with exchange anisotropy. We find that the presence of the spin-orbit-induced anisotropy is essential for the realization of the type I antiferromagnetic ground state. Finally, this demonstrates that physics beyond the LS or JJ coupling limits plays an active role in determining the collective propertiesmore » of 4d 3 and 5d 3 systems and that theoretical treatments must include spin-orbit coupling.« less

Spin-orbit coupling controlled ground state in Sr 2 ScOsO 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taylor, A. E.; Morrow, R.; Fishman, R. S.

In this paper, we report neutron scattering experiments which reveal a large spin gap in the magnetic excitation spectrum of weakly-monoclinic double perovskite Sr 2ScOsO 6. The spin gap is demonstrative of appreciable spin-orbit-induced anisotropy, despite nominally orbitally-quenched 5d 3Os 5+ ions. The system is successfully modeled including nearest neighbor interactions in a Heisenberg Hamiltonian with exchange anisotropy. We find that the presence of the spin-orbit-induced anisotropy is essential for the realization of the type I antiferromagnetic ground state. Finally, this demonstrates that physics beyond the LS or JJ coupling limits plays an active role in determining the collective propertiesmore » of 4d 3 and 5d 3 systems and that theoretical treatments must include spin-orbit coupling.« less

Emergent pseudospin-1 Maxwell fermions with a threefold degeneracy in optical lattices

NASA Astrophysics Data System (ADS)

Zhu, Yan-Qing; Zhang, Dan-Wei; Yan, Hui; Xing, Ding-Yu; Zhu, Shi-Liang

2017-09-01

The discovery of relativistic spin-1/2 fermions such as Dirac and Weyl fermions in condensed-matter or artificial systems opens a new era in modern physics. An interesting but rarely explored question is whether other relativistic spinal excitations could be realized with artificial systems. Here, we construct two- and three-dimensional tight-binding models realizable with cold fermionic atoms in optical lattices, where the low energy excitations are effectively described by the spin-1 Maxwell equations in the Hamiltonian form. These relativistic (linear dispersion) excitations with unconventional integer pseudospin, beyond the Dirac-Weyl-Majorana fermions, are an exotic kind of fermions named as Maxwell fermions. We demonstrate that the systems have rich topological features. For instance, the threefold degenerate points called Maxwell points may have quantized Berry phases and anomalous quantum Hall effects with spin-momentum locking may appear in topological Maxwell insulators in the two-dimensional lattices. In three dimensions, Maxwell points may have nontrivial monopole charges of ±2 with two Fermi arcs connecting them, and the merging of the Maxwell points leads to topological phase transitions. Finally, we propose realistic schemes for realizing the model Hamiltonians and detecting the topological properties of the emergent Maxwell quasiparticles in optical lattices.

Amplitude Excitations in a Symmetry-Breaking Quantum Phase Transition

NASA Astrophysics Data System (ADS)

Boguslawski, Matthew; H M, Bharath; Barrios, Maryrose; Chapman, Michael

Quantum phase transitions (QPT) can be characterized using a local order parameter. In a symmetry-breaking phase transition, this order parameter spontaneously breaks one or more of the symmetries of the Hamiltonian while crossing the quantum critical point (QCP). A spin-1 Bose Einstein condensate, in a single spatial mode, undergoes a QPT when the applied magnetic field is quenched through a critical value. The transverse spin component is an order parameter characterizing this QPT. It shares a U(1)Ã'SO(2) symmetry with the Hamiltonian, but one of these two symmetries is broken when the system is quenched through the QCP. As a result, two massless, coupled phonon-magnon modes are present along with a single massive, or Higgs-like mode which has the form of amplitude excitations of the order parameter. Here, we experimentally characterize this phase transition and the resulting amplitude excitations by inducing coherent oscillation in the spin population. We further use the amplitude oscillations to measure the energy gap between the ground state and the first excited state for different phases of the QPT. At the QCP, finite size effects lead to a non-zero gap, and our measurements are consistent with this prediction.

Resummed memory kernels in generalized system-bath master equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mavros, Michael G.; Van Voorhis, Troy, E-mail: tvan@mit.edu

2014-08-07

Generalized master equations provide a concise formalism for studying reduced population dynamics. Usually, these master equations require a perturbative expansion of the memory kernels governing the dynamics; in order to prevent divergences, these expansions must be resummed. Resummation techniques of perturbation series are ubiquitous in physics, but they have not been readily studied for the time-dependent memory kernels used in generalized master equations. In this paper, we present a comparison of different resummation techniques for such memory kernels up to fourth order. We study specifically the spin-boson Hamiltonian as a model system bath Hamiltonian, treating the diabatic coupling between themore » two states as a perturbation. A novel derivation of the fourth-order memory kernel for the spin-boson problem is presented; then, the second- and fourth-order kernels are evaluated numerically for a variety of spin-boson parameter regimes. We find that resumming the kernels through fourth order using a Padé approximant results in divergent populations in the strong electronic coupling regime due to a singularity introduced by the nature of the resummation, and thus recommend a non-divergent exponential resummation (the “Landau-Zener resummation” of previous work). The inclusion of fourth-order effects in a Landau-Zener-resummed kernel is shown to improve both the dephasing rate and the obedience of detailed balance over simpler prescriptions like the non-interacting blip approximation, showing a relatively quick convergence on the exact answer. The results suggest that including higher-order contributions to the memory kernel of a generalized master equation and performing an appropriate resummation can provide a numerically-exact solution to system-bath dynamics for a general spectral density, opening the way to a new class of methods for treating system-bath dynamics.« less

Higher spin Chern-Simons theory and the super Boussinesq hierarchy

NASA Astrophysics Data System (ADS)

Gutperle, Michael; Li, Yi

2018-05-01

In this paper, we construct a map between a solution of supersymmetric Chern-Simons higher spin gravity based on the superalgebra sl(3|2) with Lifshitz scaling and the N = 2 super Boussinesq hierarchy. We show that under this map the time evolution equations of both theories coincide. In addition, we identify the Poisson structure of the Chern-Simons theory induced by gauge transformation with the second Hamiltonian structure of the super Boussinesq hierarchy.

Equations of motion of test particles for solving the spin-dependent Boltzmann–Vlasov equation

DOE PAGES

Xia, Yin; Xu, Jun; Li, Bao-An; ...

2016-06-16

A consistent derivation of the equations of motion (EOMs) of test particles for solving the spin-dependent Boltzmann–Vlasov equation is presented. The resulting EOMs in phase space are similar to the canonical equations in Hamiltonian dynamics, and the EOM of spin is the same as that in the Heisenburg picture of quantum mechanics. Considering further the quantum nature of spin and choosing the direction of total angular momentum in heavy-ion reactions as a reference of measuring nucleon spin, the EOMs of spin-up and spin-down nucleons are given separately. The key elements affecting the spin dynamics in heavy-ion collisions are identified. Themore » resulting EOMs provide a solid foundation for using the test-particle approach in studying spin dynamics in heavy-ion collisions at intermediate energies. Future comparisons of model simulations with experimental data will help to constrain the poorly known in-medium nucleon spin–orbit coupling relevant for understanding properties of rare isotopes and their astrophysical impacts.« less

Universal functions of nuclear proximity potential for Skyrme nucleus-nucleus interaction in a semiclassical approach

NASA Astrophysics Data System (ADS)

Gupta, Raj K.; Singh, Dalip; Kumar, Raj; Greiner, Walter

2009-07-01

The universal function of the nuclear proximity potential is obtained for the Skyrme nucleus-nucleus interaction in the semiclassical extended Thomas-Fermi (ETF) approach. This is obtained as a sum of the spin-orbit-density-independent and spin-orbit-density-dependent parts of the Hamiltonian density, since the two terms behave differently, the spin-orbit-density-independent part mainly attractive and the spin-orbit-density-dependent part mainly repulsive. The semiclassical expansions of kinetic energy density and spin-orbit density are allowed up to second order, and the two-parameter Fermi density, with its parameters fitted to experiments, is used for the nuclear density. The universal functions or the resulting nuclear proximity potential reproduce the 'exact' Skyrme nucleus-nucleus interaction potential in the semiclassical approach, within less than ~1 MeV of difference, both at the maximum attraction and in the surface region. An application of the resulting interaction potential to fusion excitation functions shows clearly that the parameterized universal functions of nuclear proximity potential substitute completely the 'exact' potential in the Skyrme energy density formalism based on the semiclassical ETF method, including also the modifications of interaction barriers at sub-barrier energies in terms of modifying the constants of the universal functions.

Static and Dynamical Properties of Ferroelectrics and Related Materials in Bulk and Nanostructure Forms

NASA Astrophysics Data System (ADS)

Gui, Zhigang

Ferroelectrics (FE) and multiferroics (MFE) have attracted a lot of attentions due to their rich and novel properties. Studies towards FE and MFE are of both fundamental and technological importance. We use a first-principles-based effective Hamiltonian method, conventional ab-initio packages and linear-scale three-dimension fragment method to investigate several important issues about FE and MFE. Tuning the properties of FE and MFE films are essential for miniaturized device applications, which can be realized through epitaxial strain and growth direction. In this dissertation, we use the effective Hamiltonian method to study (i) BaTiO3 films grown along the (110) pseudocubic direction on various substrates, (ii) BaTiO3 films grown on a single substrate along directions varying from [001] to [110] via [111] pseudocubic direction. Optimized physical responses or curie temperatures are found along some special directions or under epitaxial strain of certain range. FE and MFE nanostructures are shown to possess electrical vortices (known as one type topological defect), which have the potential to be used in new memory devices. However, the dynamic mechanism behind them is barely known. We use the effective Hamiltonian method to reveal that there exists a distinct mode which is shown to be responsible for the formation of the electrical vortices and in the THz region. Spin-canted magnetic structures are commonly seen in MFE, which results in the coexistence of two or more magnetic order parameters in the same structure. Understanding the physics behind such coupled magnetic order parameters is of obvious benefit for the sake of control of the magnetic properties of such systems. We employ both the effective Hamiltonian and ab-initio methods to derive and prove there is a universal law that explicitly correlates various magnetic order parameters with the different types of oxygen octahedra rotations. FE or MFE possessing electrical vortices are experimentally shown to have a much lower critical voltage in current-voltage curves. However, the exact underlying reason is unknown. In this dissertation, we take the advantage of the effective Hamiltonian method and linear-scale three-dimension fragment method to study the electronic properties of electrical vortices. Such combined procedure clearly shows the existence of electrical vortices doesn't decrease the band gap, but increases it instead, which suggests the lower critical voltage in current-voltage curves is likely to result from the defects inside the vortices.

Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

NASA Technical Reports Server (NTRS)

Smelyanskiy, V. N.; Toussaint, U. V.; Timucin, D. A.

2002-01-01

We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum excitation gap. g min, = O(n 2(exp -n/2), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to 'the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

NASA Technical Reports Server (NTRS)

Smelyanskiy, Vadius; vonToussaint, Udo V.; Timucin, Dogan A.; Clancy, Daniel (Technical Monitor)

2002-01-01

We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum exitation gap, gmin = O(n2(sup -n/2)), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

Spin valley and giant quantum spin Hall gap of hydrofluorinated bismuth nanosheet.

PubMed

Gao, Heng; Wu, Wei; Hu, Tao; Stroppa, Alessandro; Wang, Xinran; Wang, Baigeng; Miao, Feng; Ren, Wei

2018-05-09

Spin-valley and electronic band topological properties have been extensively explored in quantum material science, yet their coexistence has rarely been realized in stoichiometric two-dimensional (2D) materials. We theoretically predict the quantum spin Hall effect (QSHE) in the hydrofluorinated bismuth (Bi 2 HF) nanosheet where the hydrogen (H) and fluorine (F) atoms are functionalized on opposite sides of bismuth (Bi) atomic monolayer. Such Bi 2 HF nanosheet is found to be a 2D topological insulator with a giant band gap of 0.97 eV which might host room temperature QSHE. The atomistic structure of Bi 2 HF nanosheet is noncentrosymmetric and the spontaneous polarization arises from the hydrofluorinated morphology. The phonon spectrum and ab initio molecular dynamic (AIMD) calculations reveal that the proposed Bi 2 HF nanosheet is dynamically and thermally stable. The inversion symmetry breaking together with spin-orbit coupling (SOC) leads to the coupling between spin and valley in Bi 2 HF nanosheet. The emerging valley-dependent properties and the interplay between intrinsic dipole and SOC are investigated using first-principles calculations combined with an effective Hamiltonian model. The topological invariant of the Bi 2 HF nanosheet is confirmed by using Wilson loop method and the calculated helical metallic edge states are shown to host QSHE. The Bi 2 HF nanosheet is therefore a promising platform to realize room temperature QSHE and valley spintronics.

Breaking Symmetry in Time-Dependent Electronic Structure Theory to Describe Spectroscopic Properties of Non-Collinear and Chiral Molecules

NASA Astrophysics Data System (ADS)

Goings, Joshua James

Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry time-dependent electronic structure theory in order to capture the flexibility required to describe non-equilibrium spin dynamics, as well as electron dynamics for chiroptical properties and vibrational effects. In the first half, we begin by discussing the generalization of self-consistent field methods to the so-called two-component structure in order to capture non-collinear spin states. This means that individual electrons are allowed to take a superposition of spin-1/2 projection states, instead of being constrained to either spin-up or spin-down. The system is no longer a spin eigenfunction, and is known a a spin-symmetry broken wave function. This flexibility to break spin symmetry may lead to variational instabilities in the approximate wave function, and we discuss how these may be overcome. With a stable non-collinear wave function in hand, we then discuss how to obtain electronic excited states from the non-collinear reference, along with associated challenges in their physical interpretation. Finally, we extend the two-component methods to relativistic Hamiltonians, which is the proper setting for describing spin-orbit driven phenomena. We describe the first implementation of the explicit time propagation of relativistic two-component methods and how this may be used to capture spin-forbidden states in electronic absorption spectra. In the second half, we describe the extension of explicitly time-propagated wave functions to the simulation of chiroptical properties, namely circular dichroism (CD) spectra of chiral molecules. Natural circular dichroism, that is, CD in the absence of magnetic fields, originates in the broken parity symmetry of chiral molecules. This proves to be an efficient method for computing circular dichroism spectra for high density-of-states chiral molecules. Next, we explore the impact of allowing nuclear motion on electronic absorption spectra within the context of mixed quantum-classical dynamics. We show that nuclear motion modulates the electronic response, and this gives rise to infrared absorption as well as Raman scattering phenomena in the computed dynamic polarizability. Finally, we explore the accuracy of several perturbative approximations to the equation-of-motion coupled-cluster methods for the efficient and accurate prediction of electronic absorption spectra.

Modeling local structure using crystal field and spin Hamiltonian parameters: the tetragonal FeK3+-OI2- defect center in KTaO3 crystal

NASA Astrophysics Data System (ADS)

Gnutek, P.; Y Yang, Z.; Rudowicz, C.

2009-11-01

The local structure and the spin Hamiltonian (SH) parameters, including the zero-field-splitting (ZFS) parameters D and (a+2F/3), and the Zeeman g factors g_{\\parallel } and g_{\\perp } , are theoretically investigated for the FeK3+-OI2- center in KTaO3 crystal. The microscopic SH (MSH) parameters are modeled within the framework of the crystal field (CF) theory employing the CF analysis (CFA) package, which also incorporates the MSH modules. Our approach takes into account the spin-orbit interaction as well as the spin-spin and spin-other-orbit interactions omitted in previous studies. The superposition model (SPM) calculations are carried out to provide input CF parameters for the CFA/MSH package. The combined SPM-CFA/MSH approach is used to consider various structural models for the FeK3+-OI2- defect center in KTaO3. This modeling reveals that the off-center displacement of the Fe3+ ions, Δ1(Fe3+), combined with an inward relaxation of the nearest oxygen ligands, Δ2(O2-), and the existence of the interstitial oxygen OI2- give rise to a strong tetragonal crystal field. This finding may explain the large ZFS experimentally observed for the FeK3+-OI2- center in KTaO3. Matching the theoretical MSH predictions with the available structural data as well as electron magnetic resonance (EMR) and optical spectroscopy data enables predicting reasonable ranges of values of Δ1(Fe3+) and Δ2(O2-) as well as the possible location of OI2- ligands around Fe3+ ions in KTaO3. The defect structure model obtained using the SPM-CFA/MSH approach reproduces very well the ranges of the experimental SH parameters D, g_{\\parallel } and g_{\\perp } and importantly yields not only the correct magnitude of D but also the sign, unlike previous studies. More reliable predictions may be achieved when experimental data on (a+2F/3) and/or crystal field energy levels become available. Comparison of our results with those arising from alternative models existing in the literature indicates considerable advantages of our method and presumably higher reliability of our predictions.

Quantum Hamiltonian identification from measurement time traces.

PubMed

Zhang, Jun; Sarovar, Mohan

2014-08-22

Precise identification of parameters governing quantum processes is a critical task for quantum information and communication technologies. In this Letter, we consider a setting where system evolution is determined by a parametrized Hamiltonian, and the task is to estimate these parameters from temporal records of a restricted set of system observables (time traces). Based on the notion of system realization from linear systems theory, we develop a constructive algorithm that provides estimates of the unknown parameters directly from these time traces. We illustrate the algorithm and its robustness to measurement noise by applying it to a one-dimensional spin chain model with variable couplings.

Ultracold atoms in strong synthetic magnetic fields

NASA Astrophysics Data System (ADS)

Ketterle, Wolfgang

2015-03-01

The Harper Hofstadter Hamiltonian describes charged particles in the lowest band of a lattice at high magnetic fields. This Hamiltonian can be realized with ultracold atoms using laser assisted tunneling which imprints the same phase into the wavefunction of neutral atoms as a magnetic field dose for electrons. I will describe our observation of a bosonic superfluid in a magnetic field with half a flux quantum per lattice unit cell, and discuss new possibilities for implementing spin-orbit coupling. Work done in collaboration with C.J. Kennedy, G.A. Siviloglou, H. Miyake, W.C. Burton, and Woo Chang Chung.

Robustifying twist-and-turn entanglement with interaction-based readout

NASA Astrophysics Data System (ADS)

Mirkhalaf, Safoura S.; Nolan, Samuel P.; Haine, Simon A.

2018-05-01

The use of multiparticle entangled states has the potential to drastically increase the sensitivity of atom interferometers and atomic clocks. The twist-and-turn (TNT) Hamiltonian can create multiparticle entanglement much more rapidly than the ubiquitous one-axis twisting Hamiltonian in the same spin system. In this paper, we consider the effects of detection noise—a key limitation in current experiments—on the metrological usefulness of nonclassical states generated under TNT dynamics. We also consider a variety of interaction-based readouts to maximize their performance. Interestingly, the optimum interaction-based readout is not the obvious case of perfect time reversal.

Spin-orbit coupling effects in zinc-blende InSb and wurtzite InAs nanowires: Realistic calculations with multiband k .p method

NASA Astrophysics Data System (ADS)

Campos, Tiago; Faria Junior, Paulo E.; Gmitra, Martin; Sipahi, Guilherme M.; Fabian, Jaroslav

2018-06-01

A systematic numerical investigation of spin-orbit fields in the conduction bands of III-V semiconductor nanowires is performed. Zinc-blende (ZB) InSb nanowires are considered along [001], [011], and [111] directions, while wurtzite (WZ) InAs nanowires are studied along [0001] and [10 1 ¯0 ] or [11 2 ¯0 ] directions. Robust multiband k .p Hamiltonians are solved by using plane-wave expansions of real-space parameters. In all cases, the linear and cubic spin-orbit coupling parameters are extracted for nanowire widths from 30 to 100 nm. Typical spin-orbit energies are on the μ eV scale, except for WZ InAs nanowires grown along [10 1 ¯0 ] or [11 2 ¯0 ] , in which the spin-orbit energy is about meV, largely independent of the wire diameter. Significant spin-orbit coupling is obtained by applying a transverse electric field, causing the Rashba effect. For an electric field of about 4 mV/nm, the obtained spin-orbit energies are about 1 meV for both materials in all investigated growth directions. The most favorable system, in which the spin-orbit effects are maximal, are WZ InAs nanowires grown along [1010] or [11 2 ¯0 ] since here spin-orbit energies are giant (meV) already in the absence of electric field. The least favorable are InAs WZ nanowires grown along [0001] since here even the electric field does not increase the spin-orbit energies beyond 0.1 meV. The presented results should be useful for investigations of optical orientation, spin transport, weak localization, and superconducting proximity effects in semiconductor nanowires.

The origin of transverse anisotropy in axially symmetric single molecule magnets.

PubMed

Barra, Anne-Laure; Caneschi, Andrea; Cornia, Andrea; Gatteschi, Dante; Gorini, Lapo; Heiniger, Leo-Philipp; Sessoli, Roberta; Sorace, Lorenzo

2007-09-05

Single-crystal high-frequency electron paramagnetic resonance spectroscopy has been employed on a truly axial single molecule magnet of formula [Mn(12)O(12)(tBu-CH(2)CO(2))16(CH(3)OH)4].CH(3)OH to investigate the origin of the transverse magnetic anisotropy, a crucial parameter that rules the quantum tunneling of the magnetization. The crystal structure, including the absolute structure of the crystal used for EPR experiments, has been fully determined and found to belong to I4 tetragonal space group. The angular dependence of the resonance fields in the crystallographic ab plane shows the presence of high-order tetragonal anisotropy and strong dependence on the MS sublevels with the second-highest-field transition being angular independent. This was rationalized including competing fourth- and sixth-order transverse parameters in a giant spin Hamiltonian which describes the magnetic anisotropy in the ground S = 10 spin state of the cluster. To establish the origin of these anisotropy terms, the experimental results have been further analyzed using a simplified multispin Hamiltonian which takes into account the exchange interactions and the single ion magnetic anisotropy of the Mn(III) centers. It has been possible to establish magnetostructural correlations with spin Hamiltonian parameters up to the sixth order. Transverse anisotropy in axial single molecule magnets was found to originate from the multispin nature of the system and from the breakdown of the strong exchange approximation. The tilting of the single-ion easy axes of magnetization with respect to the 4-fold molecular axis of the cluster plays the major role in determining the transverse anisotropy. Counterintuitively, the projections of the single ion easy axes on the ab plane correspond to hard axes of magnetization.

Model of Anisotropic Magnetization of In(1-x)Mn(x)S: Comparison to Experiment

NASA Astrophysics Data System (ADS)

Garner, J.; Franzese, G.; Byrd, Ashlee; Pekarek, T. M.; Miotkowski, I.; Ramdas, A. K.

2004-03-01

Calculations of and experimental results for the anisotropic magnetization of the new III-VI dilute magnetic semiconductor, In(1-x)Mn(x)S, are presented. The model Hamiltonian incorporates the interaction of the incomplete shell of Mn 3d-electrons with the crystal lattice within the point-ion approximation. Other terms in the Hamiltonian include the Zeeman interaction, the spin-orbit and the spin-spin terms. It is assumed the Mn atoms do not interact with each other (this is the singlet model, which is appropriate when x is small, here 2%). The temperature- and field- dependent magnetization is found from the energy eigenvalues of the Hamiltonian matrix, which was expressed in terms of an uncoupled angular momentum basis set. Magnetization versus temperature results are found for several field values, B, pointing along various directions relative to the underlying dilute magnetic semiconductor crystal lattice. In addition, the magnetization versus field is computed for several fixed temperatures and for various B-field directions and magnitudes. Overall, the agreement of this simple model with the experimental data is very good except at low temperatures (< 20 K) and high fields (> a few Tesla). It would be useful for quantitative comparison purposes to have optical absorption data in order to better fix the crystal potential parameters that are input parameters in the theory. In addition, the model could be improved by going beyond the point-ion approximation to better model the covalent bonds in the crystal.* Supported by UNF Research Grants, Research Corporation Award, CC4845, NSF Grant Nos. DMR-03-05653, DMR-01-02699, and ECS-01-29853 and Donors of the American Chemical Society Petroleum Research Fund PRF#40209-B5M, and a Purdue Univ. Academic Reimbursement Grant.

Fractional and hidden magnetic excitations in f-electron metal Yb2Pt2Pb

NASA Astrophysics Data System (ADS)

Zaliznyak, Igor

Quantum states with fractionalized excitations such as spinons in one-dimensional chains are commonly viewed as belonging to the domain of S=1/2 spin systems. However, recent experiments on the quantum antiferromagnet Yb2Pt2Pb, part of a large family of R2T2X (R=rare earth, T=transition metal, X=main group) materials spectacularly disqualify this opinion. The results show that spinons can also emerge in an f-electron system with strong spin-orbit coupling, where magnetism is mainly associated with large and anisotropic orbital moment. Here, the competition of several high-energy interactions Coulomb repulsion, spin-orbit coupling, crystal field, and the peculiar crystal structure, which combines low dimensionality and geometrical frustration, lead to the emergence, at low energy, of an effective spin-1/2, purely quantum Hamiltonian. Consequently, it produces unusual spin-liquid states and fractional excitations enabled by the inherently quantum mechanical nature of the moments. The emergent quantum spins bear the unique birthmark of their unusual origin in that they only lead to measurable longitudinal magnetic fluctuations, while the transverse excitations such as spin waves remain invisible to scattering experiments. Similarlyhidden would be transverse magnetic ordering, although it would have visible excitations. The rich magnetic phase diagram of Yb2Pt2Pb is suggestive of the existence of hidden-order phases, while the recent experiments indeed reveal the dark magnon, a hidden excitation in the saturated ferromagnetic (FM) phase of Yb2Pt2Pb. Unlike copper-based spin-1/2 chains, where the magnon in the FM state accounts for the full spectral weight of the zero-field spinon continuum, in the spin-orbital chains in Yb2Pt2Pb it is 100 times, or more weaker. It thus presents an example of dark magnon matter\\x9D, whose Hamiltonian is that of the effective spin-1/2 chain, but whose coupling to magnetic field, the physical probe at our disposal, is vanishingly small. The work was supported by the Office of Basic Energy Sciences, U.S. Department of Energy, under Contract No. DE-SC00112704, and by by NSF-DMR-1310008.

Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic framework.

PubMed

Aucar, I Agustín; Gomez, Sergio S; Giribet, Claudia G; Aucar, Gustavo A

2016-08-24

One of the most influential articles showing the best way to get the absolute values of NMR magnetic shieldings, σ (non-measurables) from both accurate measurements and theoretical calculations, was published a long time ago by Flygare. His model was shown to break down when heavy atoms are involved. This fact motivated the development of new theories of nuclear spin-rotation (SR) tensors, which consider electronic relativistic effects. One was published recently by some of us. In this article we take another step further and propose three different models that generalize Flygare's model. All of them are written using four-component relativistic expressions, though the two-component relativistic SO-S term also appears in one. The first clues for these developments were built from the relationship among σ and the SR tensors within the two-component relativistic LRESC model. Besides, we had to introduce a few other well defined assumptions: (i) relativistic corrections must be included in a way to best reproduce the relationship among the (e-e) term (called "paramagnetic" within the non-relativistic domain) of σ and its equivalent part of the SR tensor, (ii) as happens in Flygare's rule, the shielding of free atoms shall be included to improve accuracy. In the highest accurate model, a new term known as Spin-orbit due to spin, SO-S (in this mechanism the spin-Zeeman Hamiltonian replaces the orbital-Zeeman Hamiltonian), is included. We show the results of the application of those models to halogen containing linear molecules.

Physical implementation of protected qubits

NASA Astrophysics Data System (ADS)

Douçot, B.; Ioffe, L. B.

2012-07-01

We review the general notion of topological protection of quantum states in spin models and its relation with the ideas of quantum error correction. We show that topological protection can be viewed as a Hamiltonian realization of error correction: for a quantum code for which the minimal number of errors that remain undetected is N, the corresponding Hamiltonian model of the effects of the environment noise appears only in the Nth order of the perturbation theory. We discuss the simplest model Hamiltonians that realize topological protection and their implementation in superconducting arrays. We focus on two dual realizations: in one the protected state is stored in the parity of the Cooper pair number, in the other, in the parity of the flux number. In both cases the superconducting arrays allow a number of fault-tolerant operations that should make the universal quantum computation possible.

Spin orientations of the spin-half Ir 4+ ions in Sr 3NiIrO 6, Sr 2IrO 4 and Na 2IrO 3: Density functional, perturbation theory and Madelung potential analyses

DOE PAGES

Gordon, Elijah E.; Xiang, Hongjun; Koehler, Jurgen; ...

2016-03-01

The spins of the low-spin Ir 4+ (S = 1/2, d 5) ions at the octahedral sites of the oxides Sr 3NiIrO 6, Sr 2IrO 4 and Na 2IrO 3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of DFT calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr 3NiIrO 6 and Sr 2IrO 4 are correctly predicted by DFT calculations, and are accounted formore » by the perturbation theory analysis. As for the spin orientation of Na 2IrO 3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir 4+ spin orientation of Na 2IrO 3 should have nonzero components along the c- and a-axes directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir 4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na 2IrO 3 are less strongly localized compared with those of Sr 3NiIrO 6 and Sr 2IrO 4. This implication was confirmed by showing that the Madelung potentials of the Ir 4+ ions are less negative in Na 2IrO 3 than in Sr 3NiIrO 6, Sr 2IrO 4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. As a result, the spin-orbital entanglement for the 5d spin-half ions Ir 4+ is not as strong as has been assumed lately.« less

Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses

NASA Astrophysics Data System (ADS)

Gordon, Elijah E.; Xiang, Hongjun; Köhler, Jürgen; Whangbo, Myung-Hwan

2016-03-01

The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir4+ spin orientation of Na2IrO3 should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir4+ ions are less negative in Na2IrO3 than in Sr3NiIrO6 and Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir4+ is not as strong as has been assumed.

Floquet-Magnus expansion for general N-coupled spins systems in magic-angle spinning nuclear magnetic resonance spectra

NASA Astrophysics Data System (ADS)

Mananga, Eugene Stephane; Charpentier, Thibault

2015-04-01

In this paper we present a theoretical perturbative approach for describing the NMR spectrum of strongly dipolar-coupled spin systems under fast magic-angle spinning. Our treatment is based on two approaches: the Floquet approach and the Floquet-Magnus expansion. The Floquet approach is well known in the NMR community as a perturbative approach to get analytical approximations. Numerical procedures are based on step-by-step numerical integration of the corresponding differential equations. The Floquet-Magnus expansion is a perturbative approach of the Floquet theory. Furthermore, we address the " γ -encoding" effect using the Floquet-Magnus expansion approach. We show that the average over " γ " angle can be performed for any Hamiltonian with γ symmetry.

Supersymmetric quantum spin chains and classical integrable systems

NASA Astrophysics Data System (ADS)

Tsuboi, Zengo; Zabrodin, Anton; Zotov, Andrei

2015-05-01

For integrable inhomogeneous supersymmetric spin chains (generalized graded magnets) constructed employing Y( gl( N| M))-invariant R-matrices in finite-dimensional representations we introduce the master T-operator which is a sort of generating function for the family of commuting quantum transfer matrices. Any eigenvalue of the master T-operator is the tau-function of the classical mKP hierarchy. It is a polynomial in the spectral parameter which is identified with the 0-th time of the hierarchy. This implies a remarkable relation between the quantum supersymmetric spin chains and classical many-body integrable systems of particles of the Ruijsenaars-Schneider type. As an outcome, we obtain a system of algebraic equations for the spectrum of the spin chain Hamiltonians.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berenstein, David; Kavli Institute for Theoretical Physics, University of California at Santa Barbara, California 93106; Correa, Diego H.

We study an XXX open spin chain with variable number of sites, where the variability is introduced only at the boundaries. This model arises naturally in the study of giant gravitons in the anti-de Sitter-space/conformal field-theory correspondence. We show how to quantize the spin chain by mapping its states to a bosonic lattice of finite length with sources and sinks of particles at the boundaries. Using coherent states, we show how the Hamiltonian for the bosonic lattice gives the correct description of semiclassical open strings ending on giant gravitons.

Thermodynamic Identities and Symmetry Breaking in Short-Range Spin Glasses

NASA Astrophysics Data System (ADS)

Arguin, L.-P.; Newman, C. M.; Stein, D. L.

2015-10-01

We present a technique to generate relations connecting pure state weights, overlaps, and correlation functions in short-range spin glasses. These are obtained directly from the unperturbed Hamiltonian and hold for general coupling distributions. All are satisfied in phases with simple thermodynamic structure, such as the droplet-scaling and chaotic pairs pictures. If instead nontrivial mixed-state pictures hold, the relations suggest that replica symmetry is broken as described by a Derrida-Ruelle cascade, with pure state weights distributed as a Poisson-Dirichlet process.

Nonadiabatic Berry phase in nanocrystalline magnets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Skomski, R.; Sellmyer, D. J.

2016-12-20

In this study, it is investigated how a Berry phase is created in polycrystalline nanomagnets and how the phase translates into an emergent magnetic field and into a topological Hall-effect contribution. The analysis starts directly from the spin of the conduction electrons and does not involve any adiabatic Hamiltonian. Completely random spin alignment in the nanocrystallites does not lead to a nonzero emergent field, but a modulation of the local magnetization does. As an explicit example, we consider a wire with a modulated cone angle.

Phase transitions and magnetization of the mixed-spin Ising–Heisenberg double sawtooth frustrated ladder

NASA Astrophysics Data System (ADS)

Arian Zad, Hamid; Ananikian, Nerses

2018-04-01

The mixed spin-(1,1/2) Ising–Heisenberg double sawtooth ladder containing a mixture of both spin-1 and spin-1/2 nodal atoms, and the spin-1/2 interstitial dimers are approximately solved by the transfer-matrix method. Here, we study in detail the ground-state phase diagrams, also influences of the bilinear exchange coupling on the rungs and cyclic four-spin exchange interaction in square plaquette of each block on the magnetization and magnetic susceptibility of the suggested ladder at low temperature. Such a double sawtooth ladder may be found in a Shastry-Sutherland lattice-type. In spite of the spin ordering of odd and even blocks being different from each other, due to the commutation relation between all different block Hamiltonians, phase diagrams, magnetization behavior and thermodynamic properties of the model are the same for odd and even blocks. We show that at low temperature, both exchange couplings can change the quality and quantity of the magnetization plateaus versus the magnetic field changes. Specially, we find a new magnetization plateau M/Ms= 5/6 for this model. Besides, we examine the magnetic susceptibility and specific heat of the model in detail. It is proven that behaviors of the magnetization and the magnetic susceptibility coincide at low temperature. The specific heat displays diverse temperature dependencies, which include a Schottky-type peak at a special temperature interval. We observe that with increase of the bilinear exchange coupling on the rungs, second peak temperature dependence grows.

Anisotropic exchange interaction induced by a single photon in semiconductor microcavities

NASA Astrophysics Data System (ADS)

Chiappe, G.; Fernández-Rossier, J.; Louis, E.; Anda, E. V.

2005-12-01

We investigate coupling of localized spins in a semiconductor quantum dot embedded in a microcavity. The lowest cavity mode and the quantum dot exciton are coupled and close in energy, forming a polariton. The fermions forming the exciton interact with localized spins via exchange. Exact diagonalization of a Hamiltonian in which photons, spins, and excitons are treated quantum mechanically shows that a single polariton induces a sizable indirect anisotropic exchange interaction between spins. At sufficiently low temperatures strong ferromagnetic correlations show up without an appreciable increase in exciton population. In the case of a (Cd,Mn)Te quantum dot, Mn-Mn ferromagnetic coupling is still significant at 1 K : spin-spin correlation around 3 for exciton occupation smaller than 0.3. We find that the interaction mediated by photon-polaritons is 10 times stronger than the one induced by a classical field for equal Rabi splitting.

Designing exotic many-body states of atomic spin and motion in photonic crystals.

PubMed

Manzoni, Marco T; Mathey, Ludwig; Chang, Darrick E

2017-03-08

Cold atoms coupled to photonic crystals constitute an exciting platform for exploring quantum many-body physics. For example, such systems offer the potential to realize strong photon-mediated forces between atoms, which depend on the atomic internal (spin) states, and where both the motional and spin degrees of freedom can exhibit long coherence times. An intriguing question then is whether exotic phases could arise, wherein crystalline or other spatial patterns and spin correlations are fundamentally tied together, an effect that is atypical in condensed matter systems. Here, we analyse one realistic model Hamiltonian in detail. We show that this previously unexplored system exhibits a rich phase diagram of emergent orders, including spatially dimerized spin-entangled pairs, a fluid of composite particles comprised of joint spin-phonon excitations, phonon-induced Néel ordering, and a fractional magnetization plateau associated with trimer formation.

Magnetic edge states in Aharonov-Bohm graphene quantum rings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farghadan, R., E-mail: rfarghadan@kashanu.ac.ir; Heidari Semiromi, E.; Saffarzadeh, A.

2013-12-07

The effect of electron-electron interaction on the electronic structure of Aharonov-Bohm (AB) graphene quantum rings (GQRs) is explored theoretically using the single-band tight-binding Hamiltonian and the mean-field Hubbard model. The electronic states and magnetic properties of hexagonal, triangular, and circular GQRs with different sizes and zigzag edge terminations are studied. The results show that, although the AB oscillations in the all types of nanoring are affected by the interaction, the spin splitting in the AB oscillations strongly depends on the geometry and the size of graphene nanorings. We found that the total spin of hexagonal and circular rings is zeromore » and therefore, no spin splitting can be observed in the AB oscillations. However, the non-zero magnetization of the triangular rings breaks the degeneracy between spin-up and spin-down electrons, which produces spin-polarized AB oscillations.« less

Thermal conductivity of magnetic insulators with strong spin-orbit coupling

NASA Astrophysics Data System (ADS)

Stamokostas, Georgios; Lapas, Panteleimon; Fiete, Gregory A.

We study the influence of spin-orbit coupling on the thermal conductivity of various types of magnetic insulators. In the absence of spin-orbit coupling and orbital-degeneracy, the strong-coupling limit of Hubbard interactions at half filling can often be adequately described in terms of a pure spin Hamiltonian of the Heisenberg form. However, in the presence of spin-orbit coupling the resulting exchange interaction can become highly anisotropic. The effect of the atomic spin-orbit coupling, taken into account through the effect of magnon-phonon interactions and the magnetic order and excitations, on the lattice thermal conductivity of various insulating magnetic systems is studied. We focus on the regime of low temperatures where the dominant source of scattering is two-magnon scattering to one-phonon processes. The thermal current is calculated within the Boltzmann transport theory. We are grateful for financial support from NSF Grant DMR-0955778.

Thermal conductivity of magnetic insulators with strong spin-orbit coupling

NASA Astrophysics Data System (ADS)

Lapas, Panteleimon; Stamokostas, Georgios; Fiete, Gregory

2015-03-01

We study the influence of spin-orbit coupling on the thermal conductivity of various types of magnetic insulators. In the absence of spin-orbit coupling and orbital-degeneracy, the strong-coupling limit of Hubbard interactions at half filling can often be adequately described in terms of a pure spin Hamiltonian of the Heisenberg form. However, in the presence of spin-orbit coupling the resulting exchange interaction can become highly anisotropic. The effect of the atomic spin-orbit coupling, taken into account through the effect of magnon-phonon interactions and the magnetic order and excitations, on the lattice thermal conductivity of various insulating magnetic systems is studied. We focus on the regime of low temperatures where the dominant source of scattering is two-magnon scattering to one-phonon processes. The thermal current is calculated within the Boltzmann transport theory. We are grateful for financial support from NSF Grant DMR-0955778.

Electronic States and Persistent Currents in Nanowire Quantum Ring

NASA Astrophysics Data System (ADS)

Kokurin, I. A.

2018-04-01

The new model of a quantum ring (QR) defined inside a nanowire (NW) is proposed. The one-particle Hamiltonian for electron in [111]-oriented NW QR is constructed taking into account both Rashba and Dresselhaus spin-orbit coupling (SOC). The energy levels as a function of magnetic field are found using the exact numerical diagonalization. The persistent currents (both charge and spin) are calculated. The specificity of SOC and arising anticrossings in energy spectrum lead to unusual features in persistent current behavior. The variation of magnetic field or carrier concentration by means of gate can lead to pure spin persistent current with the charge current being zero.

2D Spin Crossover Nanoparticles described by the Ising-like model solved in Local Mean-Field Approximation

NASA Astrophysics Data System (ADS)

Eddine Allal, Salah; Linares, Jorge; Boukheddaden, K.; Dahoo, Pierre Richard; de Zela, F.

2017-12-01

Some six-coordinate iron (II) coordination compounds exhibit thermal-, optical-, electrical-, magnetic- and pressure-induced switching between the diamagnetic low-spin (LS, S=0) and the paramagnetic high-spin (HS; S=2) states [1]. This may lead to potential application of these complexes in molecular devices such as temperature and pressure sensors [2]. An Ising-like model has been proposed to explain the occurrence of the thermal hysteresis behaviour [3,4] of this switchable solids. In this contribution, the local mean field approximation is applied to solve the Hamiltonian modelling interactions pertaining to 2D nanoparticles embedded in a magnetically-inactive matrix.

Nonequilibrium spintronic transport through an artificial Kondo impurity: conductance, magnetoresistance, and shot noise.

PubMed

López, Rosa; Sánchez, David

2003-03-21

We investigate the nonequilibrium transport properties of a quantum dot when spin flip processes compete with the formation of a Kondo resonance in the presence of ferromagnetic leads. Based upon the Anderson Hamiltonian in the strongly interacting limit, we predict a splitting of the differential conductance when the spin flip scattering amplitude is of the order of the Kondo temperature. We discuss how the relative orientation of the lead magnetizations strongly influences the electronic current and the shot noise in a nontrivial way. Furthermore, we find that the zero-bias tunneling magnetoresistance becomes negative with increasing spin flip scattering amplitude.

Spontaneous decays of magneto-elastic excitations in non-collinear antiferromagnet (Y,Lu)MnO 3

DOE PAGES

Oh, Joosung; Le, Manh Duc; Nahm, Ho -Hyun; ...

2016-10-19

Here, magnons and phonons are fundamental quasiparticles in a solid and can be coupled together to form a hybrid quasi-particle. However, detailed experimental studies on the underlying Hamiltonian of this particle are rare for actual materials. Moreover, the anharmonicity of such magnetoelastic excitations remains largely unexplored, although it is essential for a proper understanding of their diverse thermodynamic behaviour and intrinsic zero-temperature decay. Here we show that in non-collinear antiferromagnets, a strong magnon–phonon coupling can significantly enhance the anharmonicity, resulting in the creation of magnetoelastic excitations and their spontaneous decay. By measuring the spin waves over the full Brillouin zonemore » and carrying out anharmonic spin wave calculations using a Hamiltonian with an explicit magnon–phonon coupling, we have identified a hybrid magnetoelastic mode in (Y,Lu)MnO 3 and quantified its decay rate and the exchange-striction coupling term required to produce it.« less

Gauge field entanglement in Kitaev's honeycomb model

NASA Astrophysics Data System (ADS)

Dóra, Balázs; Moessner, Roderich

2018-01-01

A spin fractionalizes into matter and gauge fermions in Kitaev's spin liquid on the honeycomb lattice. This follows from a Jordan-Wigner mapping to fermions, allowing for the construction of a minimal entropy ground-state wave function on the cylinder. We use this to calculate the entanglement entropy by choosing several distinct partitionings. First, by partitioning an infinite cylinder into two, the -ln2 topological entanglement entropy is reconfirmed. Second, the reduced density matrix of the gauge sector on the full cylinder is obtained after tracing out the matter degrees of freedom. This allows for evaluating the gauge entanglement Hamiltonian, which contains infinitely long-range correlations along the symmetry axis of the cylinder. The matter-gauge entanglement entropy is (Ny-1 )ln2 , with Ny the circumference of the cylinder. Third, the rules for calculating the gauge sector entanglement of any partition are determined. Rather small correctly chosen gauge partitions can still account for the topological entanglement entropy in spite of long-range correlations in the gauge entanglement Hamiltonian.

Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO

NASA Technical Reports Server (NTRS)

Langhoff, S. R.

1980-01-01

Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.

Multi-orbital non-crossing approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag(100).

PubMed

Korytár, Richard; Lorente, Nicolás

2011-09-07

We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a standard quantum chemistry code; here we use density functional theory (DFT). We transformed the one-electron structure into an impurity Hamiltonian by using maximally localized Wannier functions. Hence, we have developed a method to study the Kondo effect in systems based on an initial one-electron calculation. We have applied our methodology to a copper phthalocyanine molecule chemisorbed on Ag(100), and we have described its spectral function for three different cases where the molecule presents a single spin or two spins with ferro- and anti-ferromagnetic exchange couplings. We find that the use of broken-symmetry mean-field theories such as Kohn-Sham DFT cannot deal with the complexity of the spin of open-shell molecules on metal surfaces and extra modeling is needed. © 2011 IOP Publishing Ltd

Realization of Massive Relativistic Spin- 3 / 2 Rarita-Schwinger Quasiparticle in Condensed Matter Systems

NASA Astrophysics Data System (ADS)

Tang, Feng; Luo, Xi; Du, Yongping; Yu, Yue; Wan, Xiangang

Very recently, there has been significant progress in realizing high-energy particles in condensed matter system (CMS) such as the Dirac, Weyl and Majorana fermions. Besides the spin-1/2 particles, the spin-3/2 elementary particle, known as the Rarita-Schwinger (RS) fermion, has not been observed or simulated in the laboratory. The main obstacle of realizing RS fermion in CMS lies in the nontrivial constraints that eliminate the redundant degrees of freedom in its representation of the Poincaré group. In this Letter, we propose a generic method that automatically contains the constraints in the Hamiltonian and prove the RS modes always exist and can be separated from the other non-RS bands. Through symmetry considerations, we show that the two dimensional (2D) massive RS (M-RS) quasiparticle can emerge in several trigonal and hexagonal lattices. Based on ab initio calculations, we predict that the thin film of CaLiX (X=Ge and Si) may host 2D M-RS excitations near the Fermi level. and Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093, China.

Local unitary transformation method for large-scale two-component relativistic calculations: case for a one-electron Dirac Hamiltonian.

PubMed

Seino, Junji; Nakai, Hiromi

2012-06-28

An accurate and efficient scheme for two-component relativistic calculations at the spin-free infinite-order Douglas-Kroll-Hess (IODKH) level is presented. The present scheme, termed local unitary transformation (LUT), is based on the locality of the relativistic effect. Numerical assessments of the LUT scheme were performed in diatomic molecules such as HX and X(2) (X = F, Cl, Br, I, and At) and hydrogen halide clusters, (HX)(n) (X = F, Cl, Br, and I). Total energies obtained by the LUT method agree well with conventional IODKH results. The computational costs of the LUT method are drastically lower than those of conventional methods since in the former there is linear-scaling with respect to the system size and a small prefactor.

Explicit methods in extended phase space for inseparable Hamiltonian problems

NASA Astrophysics Data System (ADS)

Pihajoki, Pauli

2015-03-01

We present a method for explicit leapfrog integration of inseparable Hamiltonian systems by means of an extended phase space. A suitably defined new Hamiltonian on the extended phase space leads to equations of motion that can be numerically integrated by standard symplectic leapfrog (splitting) methods. When the leapfrog is combined with coordinate mixing transformations, the resulting algorithm shows good long term stability and error behaviour. We extend the method to non-Hamiltonian problems as well, and investigate optimal methods of projecting the extended phase space back to original dimension. Finally, we apply the methods to a Hamiltonian problem of geodesics in a curved space, and a non-Hamiltonian problem of a forced non-linear oscillator. We compare the performance of the methods to a general purpose differential equation solver LSODE, and the implicit midpoint method, a symplectic one-step method. We find the extended phase space methods to compare favorably to both for the Hamiltonian problem, and to the implicit midpoint method in the case of the non-linear oscillator.

Solution of effective Hamiltonian of impurity hopping between two sites in a metal

NASA Astrophysics Data System (ADS)

Ye, Jinwu

1998-03-01

We analyze in detail all the possible fixed points of the effective Hamiltonian of a non-magnetic impurity hopping between two sites in a metal obtained by Moustakas and Fisher(MF). We find a line of non-fermi liquid fixed points which continuously interpolates between the 2-channel Kondo fixed point(2CK) and the one channel, two impurity Kondo (2IK) fixed point. There is one relevant direction with scaling dimension 1/2 and one leading irrelevant operator with dimension 3/2. There is also one marginal operator in the spin sector moving along this line. The additional non-fermi liquid fixed point found by MF has the same symmetry as the 2IK, it has two relevant directions with scaling dimension 1/2, therefore also unstable. The system is shown to flow to a line of fermi-liquid fixed points which continuously interpolates between the non-interacting fixed point and the 2 channel spin-flavor Kondo fixed point (2CSFK) discussed by the author previously. The effect of particle-hole symmetry breaking is discussed. The effective Hamiltonian in the external magnetic field is analysed. The scaling functions for the physical measurable quantities are derived in the different regimes; their predictions for the experiments are given. Finally the implications are given for a non-magnetic impurity hopping around three sites with triangular symmetry discussed by MF.

Ultracold few fermionic atoms in needle-shaped double wells: spin chains and resonating spin clusters from microscopic Hamiltonians emulated via antiferromagnetic Heisenberg and t-J models

NASA Astrophysics Data System (ADS)

Yannouleas, Constantine; Brandt, Benedikt B.; Landman, Uzi

2016-07-01

Advances with trapped ultracold atoms intensified interest in simulating complex physical phenomena, including quantum magnetism and transitions from itinerant to non-itinerant behavior. Here we show formation of antiferromagnetic ground states of few ultracold fermionic atoms in single and double well (DW) traps, through microscopic Hamiltonian exact diagonalization for two DW arrangements: (i) two linearly oriented one-dimensional, 1D, wells, and (ii) two coupled parallel wells, forming a trap of two-dimensional, 2D, nature. The spectra and spin-resolved conditional probabilities reveal for both cases, under strong repulsion, atomic spatial localization at extemporaneously created sites, forming quantum molecular magnetic structures with non-itinerant character. These findings usher future theoretical and experimental explorations into the highly correlated behavior of ultracold strongly repelling fermionic atoms in higher dimensions, beyond the fermionization physics that is strictly applicable only in the 1D case. The results for four atoms are well described with finite Heisenberg spin-chain and cluster models. The numerical simulations of three fermionic atoms in symmetric DWs reveal the emergent appearance of coupled resonating 2D Heisenberg clusters, whose emulation requires the use of a t-J-like model, akin to that used in investigations of high T c superconductivity. The highly entangled states discovered in the microscopic and model calculations of controllably detuned, asymmetric, DWs suggest three-cold-atom DW quantum computing qubits.

Investigation of timing effects in modified composite quadrupolar echo pulse sequences by mean of average Hamiltonian theory

NASA Astrophysics Data System (ADS)

Mananga, Eugene Stephane

2018-01-01

The utility of the average Hamiltonian theory and its antecedent the Magnus expansion is presented. We assessed the concept of convergence of the Magnus expansion in quadrupolar spectroscopy of spin-1 via the square of the magnitude of the average Hamiltonian. We investigated this approach for two specific modified composite pulse sequences: COM-Im and COM-IVm. It is demonstrated that the size of the square of the magnitude of zero order average Hamiltonian obtained on the appropriated basis is a viable approach to study the convergence of the Magnus expansion. The approach turns to be efficient in studying pulse sequences in general and can be very useful to investigate coherent averaging in the development of high resolution NMR technique in solids. This approach allows comparing theoretically the two modified composite pulse sequences COM-Im and COM-IVm. We also compare theoretically the current modified composite sequences (COM-Im and COM-IVm) to the recently published modified composite pulse sequences (MCOM-I, MCOM-IV, MCOM-I_d, MCOM-IV_d).

Improving long time behavior of Poisson bracket mapping equation: A non-Hamiltonian approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Hyun Woo; Rhee, Young Min, E-mail: ymrhee@postech.ac.kr

2014-05-14

Understanding nonadiabatic dynamics in complex systems is a challenging subject. A series of semiclassical approaches have been proposed to tackle the problem in various settings. The Poisson bracket mapping equation (PBME) utilizes a partial Wigner transform and a mapping representation for its formulation, and has been developed to describe nonadiabatic processes in an efficient manner. Operationally, it is expressed as a set of Hamilton's equations of motion, similar to more conventional classical molecular dynamics. However, this original Hamiltonian PBME sometimes suffers from a large deviation in accuracy especially in the long time limit. Here, we propose a non-Hamiltonian variant ofmore » PBME to improve its behavior especially in that limit. As a benchmark, we simulate spin-boson and photosynthetic model systems and find that it consistently outperforms the original PBME and its Ehrenfest style variant. We explain the source of this improvement by decomposing the components of the mapping Hamiltonian and by assessing the energy flow between the system and the bath. We discuss strengths and weaknesses of our scheme with a viewpoint of offering future prospects.« less

Quantum Magnetism Applied to the Iron-Pnictides and Rare Earth Pyrochlores

NASA Astrophysics Data System (ADS)

Applegate, Ryan

This dissertation presents computational studies of two families of magnetic materials of significant current interest. The iron pnictides are new high temperature superconductors with interesting parent compound antiferromagnetism. The rare earth pyrochlore material Yb2Ti2O7 is a candidate quantum spin ice. The magnetic and structural phases of individual iron pnictides have both many common features and material specific differences. In an attempt to unify these behaviors as instances of a larger theoretical picture, we use Monte Carlo simulations of a two-dimensional Hamiltonian with coupled Heisenberg-spin and Ising-orbital degrees of freedom. We introduce spin-space and single-ion anisotropies and study the finite temperature transitions in our model. We develop a phase diagram and propose that the interplay of spin and orbital physics in the presence of anisotropy could explain how material details affect the transitions of the pnictide materials. Nuclear magnetic resonance (NMR) can study magnetic materials via the hyperfine interaction and the coupling between the nuclear moment and the field produced by the samples local moment environment. Recent measurements suggest that Zn doped BaFe2As2 may have quantum fluctuations about the striped phase that produce a distribution of fields at As nuclear sites. The non-magnetic ion Zn replaces Fe and can be treated as an impurity which can be studied by a zero-temperature Ising Series expansion method. We propose a Heisenberg-like J1a-J 1b-J2 model which has small ferromagnetic exchanges along the b axis and strong antiferromagnetic exchanges along the a axis. In our impurity model we find that the magnetic moments are everywhere reduced by quantum fluctuations, except on the nearest neighbor site in the AFM direction. We suggest that the presented impurity model may provide an explanation for the experimental measurements. Based on a recently proposed quantum spin ice model, we use numerical linked cluster (NLC) expansions to study thermodynamic properties of Yb 2Ti2O7. We show that high field fitting of inelastic neutron scattering experiments is an excellent method in determining the exchange constants of these materials. We calculate the heat capacity, entropy and magnetization as a function of temperature and field along a few high symmetry field directions. We compare our theoretical predictions to experiments and find remarkable agreement. These studies highlight the importance of localized model Hamiltonians in understanding magnetic properties of complex materials.

Role of crystal field in mixed alkali metal effect: electron paramagnetic resonance study of mixed alkali metal oxyfluoro vanadate glasses.

PubMed

Honnavar, Gajanan V; Ramesh, K P; Bhat, S V

2014-01-23

The mixed alkali metal effect is a long-standing problem in glasses. Electron paramagnetic resonance (EPR) is used by several researchers to study the mixed alkali metal effect, but a detailed analysis of the nearest neighbor environment of the glass former using spin-Hamiltonian parameters was elusive. In this study we have prepared a series of vanadate glasses having general formula (mol %) 40 V2O5-30BaF2-(30 - x)LiF-xRbF with x = 5, 10, 15, 20, 25, and 30. Spin-Hamiltonian parameters of V(4+) ions were extracted by simulating and fitting to the experimental spectra using EasySpin. From the analysis of these parameters it is observed that the replacement of lithium ions by rubidium ions follows a "preferential substitution model". Using this proposed model, we were able to account for the observed variation in the ratio of the g parameter, which goes through a maximum. This reflects an asymmetric to symmetric changeover of the alkali metal ion environment around the vanadium site. Further, this model also accounts for the variation in oxidation state of vanadium ion, which was confirmed from the variation in signal intensity of EPR spectra.

Baxter operators and Hamiltonians for "nearly all" integrable closed gl(n) spin chains

NASA Astrophysics Data System (ADS)

Frassek, Rouven; Łukowski, Tomasz; Meneghelli, Carlo; Staudacher, Matthias

2013-09-01

We continue our systematic construction of Baxter Q-operators for spin chains, which is based on certain degenerate solutions of the Yang-Baxter equation. Here we generalize our approach from the fundamental representation of gl(n) to generic finite-dimensional representations in quantum space. The results equally apply to non-compact representations of highest or lowest weight type. We furthermore fill an apparent gap in the literature, and provide the nearest-neighbor Hamiltonians of the spin chains in question for all cases where the gl(n) representations are described by rectangular Young diagrams, as well as for their infinite-dimensional generalizations. They take the form of digamma functions depending on operator-valued shifted weights. We believe that this condition follows from [R0,I,Jba]=0, [R0,I,Jb˙a˙]=0, [R0,I,Jbc˙Jc˙a]=0, which are specializations, respectively, of the last equation in (2.14), (2.16) and (2.19) in the case of minimal representations. Clearly R0,I can be considered as a function of the Casimir operators of gl(n) as well. These are just constants in a given irreducible representation and will not enter the discussion regarding the determination of R0,I.

First-principles approach to the dynamic magnetoelectric couplings for the non-reciprocal directional dichroism in BiFeO 3

DOE PAGES

Kezsmarki, I.; Fishman, Randy Scott

2016-04-18

Due to the complicated magnetic and crystallographic structures of BiFeO 3, its magnetoelectric (ME) couplings and microscopic model Hamiltonian remain poorly understood. By employing a firstprinciples approach, we uncover all possibleMEcouplings associated with the spin-current (SC) and exchange-striction (ES) polarizations, and construct an appropriate Hamiltonian for the long-range spin-cycloid in BiFeO 3. First-principles calculations are used to understand the microscopic origins of theMEcouplings.Wefind that inversion symmetries broken by ferroelectric and antiferroelectric distortions induce the SC and the ES polarizations, which cooperatively produce the dynamicME effects in BiFeO 3. A model motivated by first principles reproduces the absorption difference of counter-propagatingmore » light beams called non-reciprocal directional dichroism. The current paper focuses on the spin-driven (SD) polarizations produced by a dynamic electric field, i.e. the dynamic MEcouplings. Due to the inertial properties of Fe, the dynamic SD polarizations differ significantly from the static SD polarizations. Our systematic approach can be generally applied to any multiferroic material, laying the foundation for revealing hiddenMEcouplings on the atomic scale and for exploiting opticalMEeffects in the next generation of technological devices such as optical diodes.« less

An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling

NASA Astrophysics Data System (ADS)

Liu, Junzi; Cheng, Lan

2018-04-01

An atomic mean-field (AMF) spin-orbit (SO) approach within exact two-component theory (X2C) is reported, thereby exploiting the exact decoupling scheme of X2C, the one-electron approximation for the scalar-relativistic contributions, the mean-field approximation for the treatment of the two-electron SO contribution, and the local nature of the SO interactions. The Hamiltonian of the proposed SOX2CAMF scheme comprises the one-electron X2C Hamiltonian, the instantaneous two-electron Coulomb interaction, and an AMF SO term derived from spherically averaged Dirac-Coulomb Hartree-Fock calculations of atoms; no molecular relativistic two-electron integrals are required. Benchmark calculations for bond lengths, harmonic frequencies, dipole moments, and electric-field gradients for a set of diatomic molecules containing elements across the periodic table show that the SOX2CAMF scheme offers a balanced treatment for SO and scalar-relativistic effects and appears to be a promising candidate for applications to heavy-element containing systems. SOX2CAMF coupled-cluster calculations of molecular properties for bismuth compounds (BiN, BiP, BiF, BiCl, and BiI) are also presented and compared with experimental results to further demonstrate the accuracy and applicability of the SOX2CAMF scheme.

Observation of two-orbital spin-exchange interactions with ultracold SU(N)-symmetric fermions

NASA Astrophysics Data System (ADS)

Scazza, F.; Hofrichter, C.; Höfer, M.; de Groot, P. C.; Bloch, I.; Fölling, S.

2014-10-01

Spin-exchanging interactions govern the properties of strongly correlated electron systems such as many magnetic materials. When orbital degrees of freedom are present, spin exchange between different orbitals often dominates, leading to the Kondo effect, heavy fermion behaviour or magnetic ordering. Ultracold ytterbium or alkaline-earth ensembles have attracted much recent interest as model systems for these effects, with two (meta-) stable electronic configurations representing independent orbitals. We report the observation of spin-exchanging contact interactions in a two-orbital SU(N)-symmetric quantum gas realized with fermionic 173Yb. We find strong inter-orbital spin exchange by spectroscopic characterization of all interaction channels and demonstrate SU(N = 6) symmetry within our measurement precision. The spin-exchange process is also directly observed through the dynamic equilibration of spin imbalances between ensembles in separate orbitals. The realization of an SU(N)-symmetric two-orbital Hubbard Hamiltonian opens the route to quantum simulations with extended symmetries and with orbital magnetic interactions, such as the Kondo lattice model.

The multifacet graphically contracted function method. I. Formulation and implementation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that bothmore » the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.« less

Entanglement hamiltonian and entanglement contour in inhomogeneous 1D critical systems

NASA Astrophysics Data System (ADS)

Tonni, Erik; Rodríguez-Laguna, Javier; Sierra, Germán

2018-04-01

Inhomogeneous quantum critical systems in one spatial dimension have been studied by using conformal field theory in static curved backgrounds. Two interesting examples are the free fermion gas in the harmonic trap and the inhomogeneous XX spin chain called rainbow chain. For conformal field theories defined on static curved spacetimes characterised by a metric which is Weyl equivalent to the flat metric, with the Weyl factor depending only on the spatial coordinate, we study the entanglement hamiltonian and the entanglement spectrum of an interval adjacent to the boundary of a segment where the same boundary condition is imposed at the endpoints. A contour function for the entanglement entropies corresponding to this configuration is also considered, being closely related to the entanglement hamiltonian. The analytic expressions obtained by considering the curved spacetime which characterises the rainbow model have been checked against numerical data for the rainbow chain, finding an excellent agreement.

Replica Resummation of the Baker-Campbell-Hausdorff Series

NASA Astrophysics Data System (ADS)

Vajna, Szabolcs; Klobas, Katja; Prosen, Tomaž; Polkovnikov, Anatoli

2018-05-01

We developed a novel perturbative expansion based on the replica trick for the Floquet Hamiltonian governing the dynamics of periodically kicked systems where the kick strength is the small parameter. The expansion is formally equivalent to an infinite resummation of the Baker-Campbell-Hausdorff series in the undriven (nonperturbed) Hamiltonian, while considering terms up to a finite order in the kick strength. As an application of the replica expansion, we analyze an Ising spin 1 /2 chain periodically kicked with a magnetic field with a strength h , which has both longitudinal and transverse components. We demonstrate that even away from the regime of high frequency driving, if there is heating, its rate is nonperturbative in the kick strength, bounded from above by a stretched exponential: e-const h-1 /2 . This guarantees the existence of a very long prethermal regime, where the dynamics is governed by the Floquet Hamiltonian obtained from the replica expansion.

Magnetic and superconducting competition within the Hubbard dimer. Exact solution

NASA Astrophysics Data System (ADS)

Matlak, M.; Somska, T.; Grabiec, B.

2005-02-01

We express the Hubbard dimer Hamiltonian in the second quantization with theuse of the Hubbard and spin operators. We consider the case of positive and negative U. We decompose the resulting Hamiltonian into several parts collecting all the terms belonging to the same energy level. Such a decomposition visualizes explicitely all intrinsic interactions competing together and deeply hidden in the original form of the dimer Hamiltonian. Among them are competitive ferromagnetic and antiferromagnetic interactions. There are also hopping terms present which describe Cooper pairs hopping between sites 1 and 2 with positive and negative coupling constants (similar as in Kulik-Pedan, Penson-Kolb models). We show that the competition between intrinsic interactions strongly depends on the model parametrs and the averaged occupation number of electrons n [0, 4] resulting in different regimes of the model (as e.g. t-J model regime, etc.).

Exponentially-Biased Ground-State Sampling of Quantum Annealing Machines with Transverse-Field Driving Hamiltonians

NASA Technical Reports Server (NTRS)

Mandra, Salvatore

2017-01-01

We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated to a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009)]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.

Microscopic study of spin cut-off factors of nuclear level densities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gholami, M.; Kildir, M.; Behkami, A. N.

Level densities and spin cut-off factors have been investigated within the microscopic approach based on the BCS Hamiltonian. In particular, the spin cut-off parameters have been calculated at neutron binding energies over a large range of nuclear mass using the BCS theory. The spin cut-off parameters {sigma}{sup 2}(E) have also been obtained from the Gilbert and Cameron expression and from rigid body calculations. The results were compared with their corresponding macroscopic values. It was found that the values of {sigma}{sup 2}(E) did not increase smoothly with A as expected based on macroscopic theory. Instead, the values of {sigma}{sup 2}(E) showmore » structure reflecting the angular momentum of the shell model orbitals near the Fermi energy.« less

Spin polarization effects and their time evolutions

NASA Astrophysics Data System (ADS)

Vernes, A.; Weinberger, P.

2015-04-01

The time evolution of the density corresponding to the polarization operator, originally constructed to commute with the Dirac Hamiltonian in the absence of an external electromagnetic field, is investigated in terms of the time-dependent Dirac equation taking the presence of an external electromagnetic field into account. It is found that this time evolution leads to 'tensorial' and 'vectorial' particle current densities and to the interaction of the spin density with the external electromagnetic field. As the time evolution of the spin density does not refer to a constant of motion (continuity condition) it only serves as auxiliary density. By taking the non-relativistic limit, it is shown that the polarization, spin and magnetization densities are independent of electric field effects and, in addition, no preferred directions can be defined.

Mapping repulsive to attractive interaction in driven-dissipative quantum systems

NASA Astrophysics Data System (ADS)

Li, Andy C. Y.; Koch, Jens

2017-11-01

Repulsive and attractive interactions usually lead to very different physics. Striking exceptions exist in the dynamics of driven-dissipative quantum systems. For the example of a photonic Bose-Hubbard dimer, we establish a one-to-one mapping relating cases of onsite repulsion and attraction. We prove that the mapping is valid for an entire class of Markovian open quantum systems with a time-reversal-invariant Hamiltonian and physically meaningful inverse-sign Hamiltonian. To underline the broad applicability of the mapping, we illustrate the one-to-one correspondence between the nonequilibrium dynamics in a geometrically frustrated spin lattice and those in a non-frustrated partner lattice.

Algebraic Bethe ansatz for the sℓ (2) Gaudin model with boundary

NASA Astrophysics Data System (ADS)

Cirilo António, N.; Manojlović, N.; Ragoucy, E.; Salom, I.

2015-04-01

Following Sklyanin's proposal in the periodic case, we derive the generating function of the Gaudin Hamiltonians with boundary terms. Our derivation is based on the quasi-classical expansion of the linear combination of the transfer matrix of the XXX Heisenberg spin chain and the central element, the so-called Sklyanin determinant. The corresponding Gaudin Hamiltonians with boundary terms are obtained as the residues of the generating function. By defining the appropriate Bethe vectors which yield strikingly simple off shell action of the generating function, we fully implement the algebraic Bethe ansatz, obtaining the spectrum of the generating function and the corresponding Bethe equations.

Compensated second-order recoupling: application to third spin assisted recoupling†

PubMed Central

Giffard, Mathilde; Hediger, Sabine; Lewandowski, Józef R.; Bardet, Michel; Simorre, Jean-Pierre; Griffin, Robert G.; De Paëpe, Gaël

2015-01-01

We consider the effect of phase shifts in the context of second-order recoupling techniques in solid-state NMR. Notably we highlight conditions leading to significant improvements for the Third Spin Assisted Recoupling (TSAR) mechanism and demonstrate the benefits of resulting techniques for detecting long-distance transfer in biomolecular systems. The modified pulse sequences of PAR and PAIN-CP, Phase-Shifted Proton Assisted Recoupling (AH-PS-PAR) and Phase-Shifted Proton-Assisted Insensitive Nuclei Cross Polarization (ABH-PS-PAIN-CP), still rely on cross terms between heteronuclear dipolar couplings involving assisting protons that mediate zero-quantum polarization transfer between low-γ nuclei (13C–13C, 15N–15N, 15N–13C polarization transfer). Using Average Hamiltonian Theory we show that phase inversion compensates off-resonance contributions and yields improved polarization transfer as well as substantial broadening of the matching conditions. PS-TSAR greatly improves on the standard TSAR based methods because it alleviates their sensitivity to precise RF settings which significantly enhances robustness of the experiments. We demonstrate these new methods on a 19.6 kDa protein (U–[15N, 13C]-YajG) at high magnetic fields (up to 900 MHz 1H frequency) and fast sample spinning (up to 65 kHz MAS frequency). PMID:22513727

One-loop topological expansion for spin glasses in the large connectivity limit

NASA Astrophysics Data System (ADS)

Chiara Angelini, Maria; Parisi, Giorgio; Ricci-Tersenghi, Federico

2018-01-01

We apply for the first time a new one-loop topological expansion around the Bethe solution to the spin-glass model with a field in the high connectivity limit, following the methodological scheme proposed in a recent work. The results are completely equivalent to the well-known ones, found by standard field-theoretical expansion around the fully connected model (Bray and Roberts 1980, and following works). However this method has the advantage that the starting point is the original Hamiltonian of the model, with no need to define an associated field theory, nor to know the initial values of the couplings, and the computations have a clear and simple physical meaning. Moreover this new method can also be applied in the case of zero temperature, when the Bethe model has a transition in field, contrary to the fully connected model that is always in the spin-glass phase. Sharing with finite-dimensional model the finite connectivity properties, the Bethe lattice is clearly a better starting point for an expansion with respect to the fully connected model. The present work is a first step towards the generalization of this new expansion to more difficult and interesting cases as the zero-temperature limit, where the expansion could lead to different results with respect to the standard one.

Effects of finite pulse width on two-dimensional Fourier transform electron spin resonance.

PubMed

Liang, Zhichun; Crepeau, Richard H; Freed, Jack H

2005-12-01

Two-dimensional (2D) Fourier transform ESR techniques, such as 2D-ELDOR, have considerably improved the resolution of ESR in studies of molecular dynamics in complex fluids such as liquid crystals and membrane vesicles and in spin labeled polymers and peptides. A well-developed theory based on the stochastic Liouville equation (SLE) has been successfully employed to analyze these experiments. However, one fundamental assumption has been utilized to simplify the complex analysis, viz. the pulses have been treated as ideal non-selective ones, which therefore provide uniform irradiation of the whole spectrum. In actual experiments, the pulses are of finite width causing deviations from the theoretical predictions, a problem that is exacerbated by experiments performed at higher frequencies. In the present paper we provide a method to deal with the full SLE including the explicit role of the molecular dynamics, the spin Hamiltonian and the radiation field during the pulse. The computations are rendered more manageable by utilizing the Trotter formula, which is adapted to handle this SLE in what we call a "Split Super-Operator" method. Examples are given for different motional regimes, which show how 2D-ELDOR spectra are affected by the finite pulse widths. The theory shows good agreement with 2D-ELDOR experiments performed as a function of pulse width.

Time domain simulation of Gd3+-Gd3+ distance measurements by EPR

NASA Astrophysics Data System (ADS)

Manukovsky, Nurit; Feintuch, Akiva; Kuprov, Ilya; Goldfarb, Daniella

2017-07-01

Gd3+-based spin labels are useful as an alternative to nitroxides for intramolecular distance measurements at high fields in biological systems. However, double electron-electron resonance (DEER) measurements using model Gd3+ complexes featured a low modulation depth and an unexpected broadening of the distance distribution for short Gd3+-Gd3+ distances, when analysed using the software designed for S = 1/2 pairs. It appears that these effects result from the different spectroscopic characteristics of Gd3+—the high spin, the zero field splitting (ZFS), and the flip-flop terms in the dipolar Hamiltonian that are often ignored for spin-1/2 systems. An understanding of the factors affecting the modulation frequency and amplitude is essential for the correct analysis of Gd3+-Gd3+ DEER data and for the educated choice of experimental settings, such as Gd3+ spin label type and the pulse parameters. This work uses time-domain simulations of Gd3+-Gd3+ DEER by explicit density matrix propagation to elucidate the factors shaping Gd3+ DEER traces. The simulations show that mixing between the |+½, -½> and |-½, +½> states of the two spins, caused by the flip-flop term in the dipolar Hamiltonian, leads to dampening of the dipolar modulation. This effect may be mitigated by a large ZFS or by pulse frequency settings allowing for a decreased contribution of the central transition and the one adjacent to it. The simulations reproduce both the experimental line shapes of the Fourier-transforms of the DEER time domain traces and the trends in the behaviour of the modulation depth, thus enabling a more systematic design and analysis of Gd3+ DEER experiments.

Theoretical study of diaquamalonatozinc(II) single crystal for applications in non-linear optical devices

NASA Astrophysics Data System (ADS)

Chakraborty, Mitesh; Rai, Vineet Kumar

2017-12-01

The aim of the present paper is to employ theoretical methods to investigate the zero field splitting (ZFS) parameter and to investigate the position of the dopant in the host. These theoretical calculations have been compared with the empirical results. The superposition model (SPM) with the microscopic spin-Hamiltonian (MSH) theory and the coefficient of fractional parentage have been employed to investigate the dopant manganese(II) ion substitution in the diaquamalonatozinc(II) (DAMZ) single crystal. The magnetic parameters, viz. g-tensor and D-tensor, has been determined by using the ORCA program package developed by F Neese et al. The unrestricted Kohn-Sham orbitals-based Pederson-Khanna (PK) as the unperturbed wave function is observed to be the most suitable for the computational calculation of spin-orbit tensor (D^{SO}) of the axial ZFS parameter D. The effects of spin-spin dipolar couplings are taken into account. The unrestricted natural orbital (UNO) is used for the calculation of spin-spin dipolar contributions to the ZFS tensor. A comparative study of the quantum mechanical treatment of Pederson-Khanna (PK) with coupled perturbation (CP) is reported in the present study. The unrestricted Kohn-Sham-based natural orbital with Pederson-Khanna-type of perturbation approach validates the experimental results in the evaluation of ZFS parameters. The theoretical results are appropriate with the experimental ones and indicate the interstitial occupancy of Mn^{2+} ion in the host matrix.

Influence of longitudinal spin fluctuations on the phase transition features in chiral magnets

NASA Astrophysics Data System (ADS)

Belemuk, A. M.; Stishov, S. M.

2018-04-01

Using the classical Monte Carlo calculations, we investigate the effects of longitudinal spin fluctuations on the helimagnetic transition in a Heisenberg magnet with the Dzyaloshinskii-Moriya interaction. We use variable spin amplitudes in the framework of the spin-lattice Hamiltonian. It is this kind of fluctuations that naturally occur in an itinerant system. We show that the basic features of the helical phase transition are not changed much by the longitudinal spin fluctuations though the transition temperature Tc and the fluctuation hump seen in specific heat at T >Tc is significantly affected. We report thermodynamic and structural effects of these fluctuations. By increasing the system size in the Monte Carlo modeling, we are able to reproduce the ring shape scattering intensity above the helimagnetic transition temperature Tc, which transforms into the spiral spots seen below Tc in the neutron scattering experiments.

Studies of an Isolated 15N- 15N Spin Pair. Off-Angle Fast-Sample-Spinning NMR and Self-Consistent-Field Calculations for Diazo Systems

NASA Astrophysics Data System (ADS)

Challoner, Robin; Harris, Robin K.; Tossell, John A.

1997-05-01

An off-magic-angle spinning study of the nonassociated molecular solid, doubly15N-labeled 5-methyl-2-diazobenzenesulphonic acid hydrochloride (I) is reported. The validity of the off-magic-angle spinning approach under fast-spinning conditions is verified by average Hamiltonian theory. Ab initio SCF calculations were performed on the simpler molecule, C6H5N2+, to provide the shielding parameters, the dipolar coupling between the two nitrogen nuclei, and the electric field gradient existing at both the α-nitrogen and β-nitrogen sites. The calculated values are in good agreement with the shielding and effective dipolar coupling data elucidated in the present investigation, and with a previous study of the two singly15N-labeled isotopomers in which information concerning the electric field gradient at the α and β sites was deduced.

Topological helical edge states in water waves over a topographical bottom

NASA Astrophysics Data System (ADS)

Wu, Shiqiao; Wu, Ying; Mei, Jun

2018-02-01

We present the discovery of topologically protected helical edge states in water wave systems, which are realized in water wave propagating over a topographical bottom whose height is modulated periodically in a two-dimensional triangular pattern. We develop an effective Hamiltonian to characterize the dispersion relation and use spin Chern numbers to classify the topology. Through full-wave simulations we unambiguously demonstrate the robustness of the helical edge states which are immune to defects and disorders so that the backscattering loss is significantly reduced. A spin splitter is designed for water wave systems, where helical edge states with different spin orientations are spatially separated with each other, and potential applications are discussed.

Spin and charge transport across cobalt/graphene interfaces

NASA Astrophysics Data System (ADS)

Chshiev, Mairbek; Kalitsov, Alan; Mryasov, Oleg

We report ballistic calculations of in-plane and out-of-plane spin and charge transport through graphene attached to the hcp-Co electrodes. Our calculations are based on the Keldysh non-equilibrium Green Function formalism and the tight binding Hamiltonian model tailored to treat both lateral and vertical device configurations. We present results for (i) vertical device that consists of a one-side fluorinated C4F graphene sandwiched between two hcp Co electrodes and (ii) lateral device consisting of pristine graphene/C4F graphene bilayer with two top hcp-Co electrodes Our calculations predict large magnetoresistance with small resistance-area product and significant deviation from sinusoidal behavior of spin transfer torque for the vertical device configuration.

Localized Magnetic Moments with Tunable Spin Exchange in a Gas of Ultracold Fermions

NASA Astrophysics Data System (ADS)

Riegger, L.; Darkwah Oppong, N.; Höfer, M.; Fernandes, D. R.; Bloch, I.; Fölling, S.

2018-04-01

We report on the experimental realization of a state-dependent lattice for a two-orbital fermionic quantum gas with strong interorbital spin exchange. In our state-dependent lattice, the ground and metastable excited electronic states of 173Yb take the roles of itinerant and localized magnetic moments, respectively. Repulsive on-site interactions in conjunction with the tunnel mobility lead to spin exchange between mobile and localized particles, modeling the coupling term in the well-known Kondo Hamiltonian. In addition, we find that this exchange process can be tuned resonantly by varying the on-site confinement. We attribute this to a resonant coupling to center-of-mass excited bound states of one interorbital scattering channel.

Detection of Antiferromagnetic Correlations in the Fermi-Hubbard Model

NASA Astrophysics Data System (ADS)

Hulet, Randall

2014-05-01

The Hubbard model, consisting of a cubic lattice with on-site interactions and kinetic energy arising from tunneling to nearest neighbors is a ``standard model'' of strongly correlated many-body physics, and it may also contain the essential ingredients of high-temperature superconductivity. While the Hamiltonian has only two terms it cannot be numerically solved for arbitrary density of spin-1/2 fermions due to exponential growth in the basis size. At a density of one spin-1/2 particle per site, however, the Hubbard model is known to exhibit antiferromagnetism at temperatures below the Néel temperature TN, a property shared by most of the undoped parent compounds of high-Tc superconductors. The realization of antiferromagnetism in a 3D optical lattice with atomic fermions has been impeded by the inability to attain sufficiently low temperatures. We have developed a method to perform evaporative cooling in a 3D cubic lattice by compensating the confinement envelope of the infrared optical lattice beams with blue-detuned laser beams. Evaporation can be controlled by the intensity of these non-retroreflected compensating beams. We observe significantly lower temperatures of a two-spin component gas of 6Li atoms in the lattice using this method. The cooling enables us to detect the development of short-range antiferromagnetic correlations using spin-sensitive Bragg scattering of light. Comparison with quantum Monte Carlo constrains the temperature in the lattice to 2-3 TN. We will discuss the prospects of attaining even lower temperatures with this method. Supported by DARPA/ARO, ONR, and NSF.

Nonperturbative parton distributions and the proton spin problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simonov, Yu. A., E-mail: simonov@itep.ru

2016-05-15

The Lorentz contracted form of the static wave functions is used to calculate the valence parton distributions for mesons and baryons, boosting the rest frame solutions of the path integral Hamiltonian. It is argued that nonperturbative parton densities are due to excitedmultigluon baryon states. A simplemodel is proposed for these states ensuring realistic behavior of valence and sea quarks and gluon parton densities at Q{sup 2} = 10 (GeV/c){sup 2}. Applying the same model to the proton spin problem one obtains Σ{sub 3} = 0.18 for the same Q{sup 2}.

Temperature dependence of the NMR spin-lattice relaxation rate for spin-1/2 chains

NASA Astrophysics Data System (ADS)

Coira, E.; Barmettler, P.; Giamarchi, T.; Kollath, C.

2016-10-01

We use recent developments in the framework of a time-dependent matrix product state method to compute the nuclear magnetic resonance relaxation rate 1 /T1 for spin-1/2 chains under magnetic field and for different Hamiltonians (XXX, XXZ, isotropically dimerized). We compute numerically the temperature dependence of the 1 /T1 . We consider both gapped and gapless phases, and also the proximity of quantum critical points. At temperatures much lower than the typical exchange energy scale, our results are in excellent agreement with analytical results, such as the ones derived from the Tomonaga-Luttinger liquid (TLL) theory and bosonization, which are valid in this regime. We also cover the regime for which the temperature T is comparable to the exchange coupling. In this case analytical theories are not appropriate, but this regime is relevant for various new compounds with exchange couplings in the range of tens of Kelvin. For the gapped phases, either the fully polarized phase for spin chains or the low-magnetic-field phase for the dimerized systems, we find an exponential decrease in Δ /(kBT ) of the relaxation time and can compute the gap Δ . Close to the quantum critical point our results are in good agreement with the scaling behavior based on the existence of free excitations.

Extrinsic spin Hall effect in graphene

NASA Astrophysics Data System (ADS)

Rappoport, Tatiana

The intrinsic spin-orbit coupling in graphene is extremely weak, making it a promising spin conductor for spintronic devices. In addition, many applications also require the generation of spin currents in graphene. Theoretical predictions and recent experimental results suggest one can engineer the spin Hall effect in graphene by greatly enhancing the spin-orbit coupling in the vicinity of an impurity. The extrinsic spin Hall effect then results from the spin-dependent skew scattering of electrons by impurities in the presence of spin-orbit interaction. This effect can be used to efficiently convert charge currents into spin-polarized currents. I will discuss recent experimental results on spin Hall effect in graphene decorated with adatoms and metallic cluster and show that a large spin Hall effect can appear due to skew scattering. While this spin-orbit coupling is small if compared with what it is found in metals, the effect is strongly enhanced in the presence of resonant scattering, giving rise to robust spin Hall angles. I will present our single impurity scattering calculations done with exact partial-wave expansions and complement the analysis with numerical results from a novel real-space implementation of the Kubo formalism for tight-binding Hamiltonians. The author acknowledges the Brazilian agencies CNPq, CAPES, FAPERJ and INCT de Nanoestruturas de Carbono for financial support.

Superfluid-Mott insulator transition of spin-1 bosons in an optical lattice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsuchiya, Shunji; Department of Physics, University of Toronto, Toronto, Ontario, M5S 1A7; Kurihara, Susumu

2004-10-01

We study the superfluid-Mott insulator (SF-MI) transition of spin-1 bosons interacting antiferromagnetically in an optical lattice. Starting from a Bose-Hubbard tight-binding model for spin-1 bosons, we obtain the zero-temperature phase diagram by a mean-field approximation. We find that the MI phase with an even number of atoms per site is a spin singlet state, while the MI phase with an odd number of atoms per site has spin 1 at each site in the limit of t=0, where t is the hopping matrix element. We also show that the superfluid phase is a polar state as in the case formore » a spin-1 Bose condensate in a harmonic trap. It is found that the MI phase is strongly stabilized against the SF-MI transition when the number of atoms per site is even, due to the formation of singlet pairs. We derive the effective spin Hamiltonian for the MI phase with one atom per site and briefly discuss the spin order in the MI phase.« less

Construction of Hamiltonians by supervised learning of energy and entanglement spectra

NASA Astrophysics Data System (ADS)

Fujita, Hiroyuki; Nakagawa, Yuya O.; Sugiura, Sho; Oshikawa, Masaki

2018-02-01

Correlated many-body problems ubiquitously appear in various fields of physics such as condensed matter, nuclear, and statistical physics. However, due to the interplay of the large number of degrees of freedom, it is generically impossible to treat these problems from first principles. Thus the construction of a proper model, namely, effective Hamiltonian, is essential. Here, we propose a simple supervised learning algorithm for constructing Hamiltonians from given energy or entanglement spectra. We apply the proposed scheme to the Hubbard model at the half-filling, and compare the obtained effective low-energy spin model with several analytic results based on the high-order perturbation theory, which have been inconsistent with each other. We also show that our approach can be used to construct the entanglement Hamiltonian of a quantum many-body state from its entanglement spectrum as well. We exemplify this using the ground states of the S =1 /2 two-leg Heisenberg ladders. We observe a qualitative difference between the entanglement Hamiltonians of the two phases (the Haldane and the rung singlet phase) of the model due to the different origin of the entanglement. In the Haldane phase, we find that the entanglement Hamiltonian is nonlocal by nature, and the locality can be restored by introducing the anisotropy and turning the ground state into the large-D phase. Possible applications to the model construction from experimental data and to various problems of strongly correlated systems are discussed.

Observation of a Discrete Time Crystal

NASA Astrophysics Data System (ADS)

Kyprianidis, A.; Zhang, J.; Hess, P.; Becker, P.; Lee, A.; Smith, J.; Pagano, G.; Potter, A.; Vishwanath, A.; Potirniche, I.-D.; Yao, N.; Monroe, C.

2017-04-01

Spontaneous symmetry breaking is a key concept in the understanding of many physical phenomena, such as the formation of spatial crystals and the phase transition from paramagnetism to magnetic order. While the breaking of time translation symmetry is forbidden in equilibrium systems, it is possible for non-equilibrium Floquet driven systems to break a discrete time translation symmetry, and we present clear signatures of the formation of such a discrete time crystal. We apply a time periodic Hamiltonian to a chain of interacting spins under many-body localization conditions and observe the system's sub-harmonic response at twice that period. This spontaneous doubling of the periodicity is robust to external perturbations. We represent the spins with a linear chain of trapped 171Yb+ ions in an rf Paul trap, generate spin-spin interactions through spin-dependent optical dipole forces, and measure each spin using state-dependent fluorescence. This work is supported by the ARO Atomic Physics Program, the AFOSR MURI on Quantum Measurement and Verification, and the NSF Physics Frontier Center at JQI.

Heat capacity peak at the quantum critical point of the transverse Ising magnet CoNb2O6

PubMed Central

Liang, Tian; Koohpayeh, S. M.; Krizan, J. W.; McQueen, T. M.; Cava, R. J.; Ong, N. P.

2015-01-01

The transverse Ising magnet Hamiltonian describing the Ising chain in a transverse magnetic field is the archetypal example of a system that undergoes a transition at a quantum critical point (QCP). The columbite CoNb2O6 is the closest realization of the transverse Ising magnet found to date. At low temperatures, neutron diffraction has observed a set of discrete collective spin modes near the QCP. Here, we ask if there are low-lying spin excitations distinct from these relatively high-energy modes. Using the heat capacity, we show that a significant band of gapless spin excitations exists. At the QCP, their spin entropy rises to a prominent peak that accounts for 30% of the total spin degrees of freedom. In a narrow field interval below the QCP, the gapless excitations display a fermion-like, temperature-linear heat capacity below 1 K. These novel gapless modes are the main spin excitations participating in, and affected by, the quantum transition. PMID:26146018

Disparate ultrafast dynamics of itinerant and localized magnetic moments in gadolinium metal

PubMed Central

Frietsch, B.; Bowlan, J.; Carley, R.; Teichmann, M.; Wienholdt, S.; Hinzke, D.; Nowak, U.; Carva, K.; Oppeneer, P. M.; Weinelt, M.

2015-01-01

The Heisenberg–Dirac intra-atomic exchange coupling is responsible for the formation of the atomic spin moment and thus the strongest interaction in magnetism. Therefore, it is generally assumed that intra-atomic exchange leads to a quasi-instantaneous aligning process in the magnetic moment dynamics of spins in separate, on-site atomic orbitals. Following ultrashort optical excitation of gadolinium metal, we concurrently record in photoemission the 4f magnetic linear dichroism and 5d exchange splitting. Their dynamics differ by one order of magnitude, with decay constants of 14 versus 0.8 ps, respectively. Spin dynamics simulations based on an orbital-resolved Heisenberg Hamiltonian combined with first-principles calculations explain the particular dynamics of 5d and 4f spin moments well, and corroborate that the 5d exchange splitting traces closely the 5d spin-moment dynamics. Thus gadolinium shows disparate dynamics of the localized 4f and the itinerant 5d spin moments, demonstrating a breakdown of their intra-atomic exchange alignment on a picosecond timescale. PMID:26355196

Anomalous magnetic structure and spin dynamics in magnetoelectric LiFePO 4

DOE PAGES

Toft-Petersen, Rasmus; Reehuis, Manfred; Jensen, Thomas B. S.; ...

2015-07-06

We report significant details of the magnetic structure and spin dynamics of LiFePO 4 obtained by single-crystal neutron scattering. Our results confirm a previously reported collinear rotation of the spins away from the principal b axis, and they determine that the rotation is toward the a axis. In addition, we find a significant spin-canting component along c. Furthermore, the possible causes of these components are discussed, and their significance for the magnetoelectric effect is analyzed. Inelastic neutron scattering along the three principal directions reveals a highly anisotropic hard plane consistent with earlier susceptibility measurements. While using a spin Hamiltonian, wemore » show that the spin dimensionality is intermediate between XY- and Ising-like, with an easy b axis and a hard c axis. As a result, it is shown that both next-nearest neighbor exchange couplings in the bc plane are in competition with the strongest nearest neighbor coupling.« less

Energy levels and exchange interactions of spin clusters

NASA Astrophysics Data System (ADS)

Belorizky, E.

1993-02-01

We first describe a simple method for diagonalizing the isotropic exchange Hamiltonian of a cluster of N spins in the most general case where all the exchange constants are different. The technique, based on the rotation invariance of the system, leads to a considerable reduction of the total matrix. Simple expressions of the magnetization and susceptibility are provided and an example of the determination of the exchange constants of a complex with five Cu^{2+} ions is given. It is also shown that for a large variety of spin configurations occuring in metal complexes, it is possible to diagonalize the dominant isotropic exchange spin hamiltonian in a straightforward way by using recoupling techniques. This allows to solve problems up to a nine spin cluster with spins having different g values. This survey is pursued by the theoretical approach of the magnetic properties of interacting spins on a finite ring with a detailed study of an oligonuclear metal nitroxide complex formed by six Mn^{2+}(S = 5/2) and six free radicals (s = 1/2). The temperature behaviour of the susceptibility is interpreted with a semi-classical model of a cyclic alternate finite chain. Finally we give a procedure for determining the three exchange constants of three spin 1/2 coupled by isotropic exchange constants in the unsolved case where these constants are all dilferent. Nous décrivons d'abord une méthode simple pour diagonaliser l'Hamiltonien d'échange isotrope d'un cluster de N spins dans le cas le plus général où toutes les constantes d'échange sont différentes. La technique, basée sur l'invariance rotationnelle du système, conduit à une réduction considérable de la matrice totale. On donne des expressions simples de l'aimantation et de la susceptibilité et la méthode est appliquée à la détermination des interactions d'échange d'un complexe comprenant cinq ions Cu^{2+}. On montre également que pour une assez grande variété de configurations de spins présentes dans les complexes métalliques, on peut résoudre l'Hamiltonien de spin d'échange isotrope dominant de manière directe par des techniques de recouplage. Ceci permet de traiter des clusters jusqu'à neuf spins, ces derniers pouvant avoir des facteurs g différents. Nous poursuivons cette revue par une étude théorique des propriétés magnétiques de spins en interaction sur un anneau avec une étude détaillée d'un complexe oligonucléaire métal-nitroxyde formé de six ions Mn^{2+}(S = 5/2) et de six radicaux libres (s = 1/2). Le comportement en fonction de la température de la susceptibilité est interprété à l'aide d'un modèle semi-classique de chaine alternée cyclique. Enfin, nous donnons un procédé pour déterminer les trois constantes d'échange d'un système de trois spins 1/2 couplés par échange isotrope dans le cas non résolu où ces trois constantes sont toutes différentes.

Twisting singular solutions of Betheʼs equations

NASA Astrophysics Data System (ADS)

Nepomechie, Rafael I.; Wang, Chunguang

2014-12-01

The Bethe equations for the periodic XXX and XXZ spin chains admit singular solutions, for which the corresponding eigenvalues and eigenvectors are ill-defined. We use a twist regularization to derive conditions for such singular solutions to be physical, in which case they correspond to genuine eigenvalues and eigenvectors of the Hamiltonian.

Magnetocrystalline anisotropy of Fe2 + ion in silicon- or germanium-substituted yttrium iron garnet at zero temperature

NASA Astrophysics Data System (ADS)

Rudowicz, Czeslaw

1982-01-01

The present work reports the theoretical considerations of the magnetocrystalline anisotropy of ferrous ions induced by tetravalent dopants in yttrium iron garnet. Using the spin Hamiltonian developed earlier by us and the molecular field (h) approximation we derive the cubic anisotropy constants K1 and K2 at zero temperature. We adopt the Alben's et al. model of twelve inequivalent Fe2+ sites in silicon-substituted yttrium iron garnet. Results are given for h = 400, 300, 200 and the spin Hamiltonian parameters with the trigonal Δ = 300, 400, 500, 600, 700 and the nontrigonal crystal field parameter Γ = 200, 300 cm-1. The agreement with the experimental K1 and K2 is quite good. The discussion reveals that the properties of the far and near sites in the two-center model can now be theoretically explained. The theoretical ratios of K1(far) to K1(near) agree well with experiment. Thus our results speak in favor of the orbital singlet rather than the doublet model assumed previously for Fe2+ in silicon- or germanium-substituted yttrium iron garnets.

Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians

DOE Office of Scientific and Technical Information (OSTI.GOV)

Helmich-Paris, Benjamin, E-mail: b.helmichparis@vu.nl; Visscher, Lucas, E-mail: l.visscher@vu.nl; Repisky, Michal, E-mail: michal.repisky@uit.no

2016-07-07

We present a formulation of Laplace-transformed atomic orbital-based second-order Møller–Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate themore » effect of separation of charge distributions on the Coulomb and exchange energy contributions, which show the same long-range decay with the inter-electronic/atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the proper distance behavior is introduced to the quaternion Schwarz-type estimates as for non-relativistic MP2.« less

The Spin-orbit resonance of Mercury: a Hamiltonian approach

NASA Astrophysics Data System (ADS)

D'Hoedt, S.; Lemaitre, A.

2005-04-01

One of the main characteristics of Mercury is its 3:2 spin-orbit resonance, combined with a 1:1 resonance between the orbital node of its orbit and the angle describing the precession of the rotation axis, both measured on the ecliptic plane. We build an analytical model, using Hamiltonian formalism, that takes into account this phenomenon thanks to the introduction of three resonant variables and conjugated momenta. We calculate the equilibria corresponding to four different configurations, which means four completely different values of the (ecliptic) obliquity; in particular, we focus on the present (stable) situation of Mercury, and thanks to several canonical transformations, we obtain, near the equilibrium, three pairs of angle-action variables, and consequently, three basic frequencies. Let us note that the model is as simple as possible: the gravitational potential is limited to the second degree terms (the only ones for which a value can be presently given), and the orbit of Mercury is Keplerian. The numerical values obtained by our simplified model are validated by the coherence with existing complete numerical models.

Analysis of spin-Hamiltonian and molecular orbital coefficients of Cu2+ doped C8H11KO8 single crystal through EPR technique

NASA Astrophysics Data System (ADS)

Juliet sheela, K.; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

2018-04-01

Electron paramagnetic resonance (EPR) studies have been investigated at X-band microwave frequency on Cu2+ ion incorporated into the single crystal of potassium succinate-succinic acid (KSSA) at room temperature. The angular variation of the EPR spectra has shown two magnetically in-equivalent Cu2+ sites in the KSSA single crystal system. The spin Hamiltonian parameters g and A are determined which reveals that the site I and site II occupied in rhombic and axial local field symmetry around the impurity ion. Among the two paramagnetic impurity ions, sites one occupies at substituitional position in the place of monovalent cation (K+) in the crystal whereas the other enters in its lattice interstitially by the correlation of EPR and crystal structure data. From the calculated principle values gxx, gyy, gzz and Axx, Ayy, Azz of both the sites, the admixture coefficients and molecular orbital coefficients were evaluated which gives the information of ground state wave function and types of bonding of impurity ions with the ligands.

Non-Abelian fractional quantum Hall states for hard-core bosons in one dimension

NASA Astrophysics Data System (ADS)

Paredes, Belén

2012-05-01

I present a family of one-dimensional bosonic liquids analogous to non-Abelian fractional quantum Hall states. A new quantum number is introduced to characterize these liquids, the chiral momentum, which differs from the usual angular or linear momentum in one dimension. As their two-dimensional counterparts, these liquids minimize a k-body hard-core interaction with the minimum total chiral momentum. They exhibit global order, with a hidden organization of the particles in k identical copies of a one-dimensional Laughlin state. For k=2 the state is a p-wave paired phase corresponding to the Pfaffian quantum Hall state. By imposing conservation of the total chiral momentum, an exact parent Hamiltonian is derived which involves long-range tunneling and interaction processes with an amplitude decaying with the chord distance. This family of non-Abelian liquids is shown to be in formal correspondence with a family of spin-(k)/(2) liquids which are total singlets made out of k indistinguishable resonating valence bond states. The corresponding spin Hamiltonians are obtained.

Energy as an entanglement witness for quantum many-body systems

NASA Astrophysics Data System (ADS)

Dowling, Mark R.; Doherty, Andrew C.; Bartlett, Stephen D.

2004-12-01

We investigate quantum many-body systems where all low-energy states are entangled. As a tool for quantifying such systems, we introduce the concept of the entanglement gap, which is the difference in energy between the ground-state energy and the minimum energy that a separable (unentangled) state may attain. If the energy of the system lies within the entanglement gap, the state of the system is guaranteed to be entangled. We find Hamiltonians that have the largest possible entanglement gap; for a system consisting of two interacting spin- 1/2 subsystems, the Heisenberg antiferromagnet is one such example. We also introduce a related concept, the entanglement-gap temperature: the temperature below which the thermal state is certainly entangled, as witnessed by its energy. We give an example of a bipartite Hamiltonian with an arbitrarily high entanglement-gap temperature for fixed total energy range. For bipartite spin lattices we prove a theorem demonstrating that the entanglement gap necessarily decreases as the coordination number is increased. We investigate frustrated lattices and quantum phase transitions as physical phenomena that affect the entanglement gap.

Boltzmann sampling for an XY model using a non-degenerate optical parametric oscillator network

NASA Astrophysics Data System (ADS)

Takeda, Y.; Tamate, S.; Yamamoto, Y.; Takesue, H.; Inagaki, T.; Utsunomiya, S.

2018-01-01

We present an experimental scheme of implementing multiple spins in a classical XY model using a non-degenerate optical parametric oscillator (NOPO) network. We built an NOPO network to simulate a one-dimensional XY Hamiltonian with 5000 spins and externally controllable effective temperatures. The XY spin variables in our scheme are mapped onto the phases of multiple NOPO pulses in a single ring cavity and interactions between XY spins are implemented by mutual injections between NOPOs. We show the steady-state distribution of optical phases of such NOPO pulses is equivalent to the Boltzmann distribution of the corresponding XY model. Estimated effective temperatures converged to the setting values, and the estimated temperatures and the mean energy exhibited good agreement with the numerical simulations of the Langevin dynamics of NOPO phases.

Phase diagram of the Shastry-Sutherland Kondo lattice model with classical localized spins: a variational calculation study

NASA Astrophysics Data System (ADS)

Shahzad, Munir; Sengupta, Pinaki

2017-08-01

We study the Shastry-Sutherland Kondo lattice model with additional Dzyaloshinskii-Moriya (DM) interactions, exploring the possible magnetic phases in its multi-dimensional parameter space. Treating the local moments as classical spins and using a variational ansatz, we identify the parameter ranges over which various common magnetic orderings are potentially stabilized. Our results reveal that the competing interactions result in a heightened susceptibility towards a wide range of spin configurations including longitudinal ferromagnetic and antiferromagnetic order, coplanar flux configurations and most interestingly, multiple non-coplanar configurations including a novel canted-flux state as the different Hamiltonian parameters like electron density, interaction strengths and degree of frustration are varied. The non-coplanar and non-collinear magnetic ordering of localized spins behave like emergent electromagnetic fields and drive unusual transport and electronic phenomena.

Spin Andreev-like Reflection in Metal-Mott Insulator Heterostructures

DOE PAGES

Al-Hassanieh, K. A.; Rincón, Julián; Alvarez, G.; ...

2015-02-09

Here we used the time-dependent density-matrix renormalization group (tDMRG) to study the time evolution of electron wave packets in one-dimensional (1D) metal-superconductor heterostructures. The results show Andreev reflection at the interface, as expected. By combining these results with the well-known single- spin-species electron-hole transformation in the Hubbard model, we predict an analogous spin Andreev reflection in metal-Mott insulator heterostructures. This effect is numerically confirmed using 1D tDMRG, but it is expected to also be present in higher dimensions, as well as in more general Hamiltonians. We present an intuitive picture of the spin reflection, analogous to that of Andreev reflectionmore » at metal- superconductor interfaces. This allows us to discuss a novel antiferromagnetic proximity effect. Possible experimental realizations are discussed.« less

Finite T spectral function of a single carrier injected into an Ising chain: a comparison of 3 different models

NASA Astrophysics Data System (ADS)

Moeller, Mirko; Berciu, Mona

2015-03-01

When studying the properties of complex, magnetic materials it is often necessary to work with effective Hamiltonians. In many cases the effective Hamiltonian is obtained by mapping the full, multiband Hamiltonian onto a simpler, single band model. A prominent example is the use of Zhang-Rice singlets to map the multiband Emery model for cuprates onto the single band t - J -model. Such mappings are usually done at zero temperature (T) and it is implicitly assumed that they are justified at finite T, as well. We present results on 3 different models of a single charge carrier (electron or hole) injected into a ferromagnetic Ising chain. Model I is a two band, two sublattice model, Model II is a two band, single sublattice model, and Model III is a single band model, the so called t -Jz -model. Due to the absence of spin-flip terms, a numerically exact solution of all 3 Models is possible, even at finite T. At zero T a mapping between all 3 models results in the same low energy physics. However, this is no longer true at finite T. Here the low energy behavior of Model III is significantly different from that of Models I and II. The reasons for this discrepancy and its implications for more realistic models (higher dimension, inclusion of spin-flip terms) are discussed. This work was supported by NSERC, QMI and the UBC 4YF (M.M.).

Direct Simulation of Magnetic Resonance Relaxation Rates and Line Shapes from Molecular Trajectories

PubMed Central

Rangel, David P.; Baveye, Philippe C.; Robinson, Bruce H.

2012-01-01

We simulate spin relaxation processes, which may be measured by either continuous wave or pulsed magnetic resonance techniques, using trajectory-based simulation methodologies. The spin–lattice relaxation rates are extracted numerically from the relaxation simulations. The rates obtained from the numerical fitting of the relaxation curves are compared to those obtained by direct simulation from the relaxation Bloch–Wangsness–Abragam– Redfield theory (BWART). We have restricted our study to anisotropic rigid-body rotational processes, and to the chemical shift anisotropy (CSA) and a single spin–spin dipolar (END) coupling mechanisms. Examples using electron paramagnetic resonance (EPR) nitroxide and nuclear magnetic resonance (NMR) deuterium quadrupolar systems are provided. The objective is to compare those rates obtained by numerical simulations with the rates obtained by BWART. There is excellent agreement between the simulated and BWART rates for a Hamiltonian describing a single spin (an electron) interacting with the bath through the chemical shift anisotropy (CSA) mechanism undergoing anisotropic rotational diffusion. In contrast, when the Hamiltonian contains both the chemical shift anisotropy (CSA) and the spin–spin dipolar (END) mechanisms, the decay rate of a single exponential fit of the simulated spin–lattice relaxation rate is up to a factor of 0.2 smaller than that predicted by BWART. When the relaxation curves are fit to a double exponential, the slow and fast rates extracted from the decay curves bound the BWART prediction. An extended BWART theory, in the literature, includes the need for multiple relaxation rates and indicates that the multiexponential decay is due to the combined effects of direct and cross-relaxation mechanisms. PMID:22540276

Modelling magnetic anisotropy of single-chain magnets in |d/J| ≥ 1 regime

NASA Astrophysics Data System (ADS)

Haldar, Sumit; Raghunathan, Rajamani; Sutter, Jean-Pascal; Ramasesha, S.

2017-11-01

Single-molecule magnets (SMMs) with single-ion anisotropies comparable to exchange interactions J between spins have recently been synthesised. Here, we provide theoretical insights into the magnetism of such systems. We study spin chains with site-spins, s = 1, 3/2 and 2 and strength of on-site anisotropy comparable to the exchange constants between the spins. We find that large on-site anisotropies lead to crossing of the states with different MS values in the same spin manifold to which they belong in the absence of anisotropy. When on-site anisotropy is increased further, we also find that the MS states of the higher energy spin states descend below the MS states of the ground spin manifold. Giant spin in this limit is no longer conserved and describing the axial and rhombic anisotropies of the molecule, DM and EM, respectively, is not possible. However, the giant spin of the low-lying large MS states is very nearly an integer and, using this spin value, it is possible to construct an effective spin-Hamiltonian and compute the molecular magnetic anisotropy constants DM and EM. We report effect of finite sizes, rotations of site anisotropies and chain dimerisation on the effective anisotropy of the spin chains.

Quantum phase transition between cluster and antiferromagnetic states

NASA Astrophysics Data System (ADS)

Son, W.; Amico, L.; Fazio, R.; Hamma, A.; Pascazio, S.; Vedral, V.

2011-09-01

We study a Hamiltonian system describing a three-spin-1/2 cluster-like interaction competing with an Ising-like exchange. We show that the ground state in the cluster phase possesses symmetry protected topological order. A continuous quantum phase transition occurs as result of the competition between the cluster and Ising terms. At the critical point the Hamiltonian is self-dual. The geometric entanglement is also studied and used to investigate the quantum phase transition. Our findings in one dimension corroborate the analysis of the two-dimensional generalization of the system, indicating, at a mean-field level, the presence of a direct transition between an antiferromagnetic and a valence bond solid ground state.

Hidden chiral symmetries in BDI multichannel Kitaev chains

NASA Astrophysics Data System (ADS)

Manesco, Antônio L. R.; Weber, Gabriel; Rodrigues, Durval, Jr.

2018-05-01

Realistic implementations of the Kitaev chain require, in general, the introduction of extra internal degrees of freedom. In the present work, we discuss the presence of hidden BDI symmetries for free Hamiltonians describing systems with an arbitrary number of internal degrees of freedom. We generalize results of a spinfull Kitaev chain to construct a Hamiltonian with n internal degrees of freedom and obtain the corresponding hidden chiral symmetry. As an explicit application of this generalized result, we exploit by analytical and numerical calculations the case of a spinful two-band Kitaev chain, which can host up to four Majorana bound states. We also observe the appearence of minigap states, when chiral symmetry is broken.

Decoherence dynamics of interacting qubits coupled to a bath of local optical phonons

NASA Astrophysics Data System (ADS)

Lone, Muzaffar Qadir; Yarlagadda, S.

2016-04-01

We study decoherence in an interacting qubit system described by infinite range Heisenberg model (IRHM) in a situation where the system is coupled to a bath of local optical phonons. Using perturbation theory in polaron frame of reference, we derive an effective Hamiltonian that is valid in the regime of strong spin-phonon coupling under nonadiabatic conditions. It is shown that the effective Hamiltonian commutes with the IRHM upto leading orders of perturbation and thus has the same eigenstates as the IRHM. Using a quantum master equation with Markovian approximation of dynamical evolution, we show that the off-diagonal elements of the density matrix do not decay in the energy eigen basis of IRHM.

Study of. lambda. parameters and crossover phenomena in SU(N) x SU(N) sigma models in two dimensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shigemitsu, J; Kogut, J B

1981-01-01

The spin system analogues of recent studies of the string tension and ..lambda.. parameters of SU(N) gauge theories in 4 dimensions are carried out for the SU(N) x SU(N) and O(N) models in 2 dimensions. The relations between the ..lambda.. parameters of both the Euclidean and Hamiltonian formulation of the lattice models and the ..lambda.. parameter of the continuum models are obtained. The one loop finite renormalization of the speed of light in the lattice Hamiltonian formulations of the O(N) and SU(N) x SU(N) models is calculated. Strong coupling calculations of the mass gaps of these spin models are donemore » for all N and the constants of proportionality between the gap and the ..lambda.. parameter of the continuum models are obtained. These results are contrasted with similar calculations for the SU(N) gauge models in 3+1 dimensions. Identifying suitable coupling constants for discussing the N ..-->.. infinity limits, the numerical results suggest that the crossover from weak to strong coupling in the lattice O(N) models becomes less abrupt as N increases while the crossover for the SU(N) x SU(N) models becomes more abrupt. The crossover in SU(N) gauge theories also becomes more abrupt with increasing N, however, at an even greater rate than in the SU(N) x SU(N) spin models.« less

Towards conformal loop quantum gravity

NASA Astrophysics Data System (ADS)

H-T Wang, Charles

2006-03-01

A discussion is given of recent developments in canonical gravity that assimilates the conformal analysis of gravitational degrees of freedom. The work is motivated by the problem of time in quantum gravity and is carried out at the metric and the triad levels. At the metric level, it is shown that by extending the Arnowitt-Deser-Misner (ADM) phase space of general relativity (GR), a conformal form of geometrodynamics can be constructed. In addition to the Hamiltonian and Diffeomorphism constraints, an extra first class constraint is introduced to generate conformal transformations. This phase space consists of York's mean extrinsic curvature time, conformal three-metric and their momenta. At the triad level, the phase space of GR is further enlarged by incorporating spin-gauge as well as conformal symmetries. This leads to a canonical formulation of GR using a new set of real spin connection variables. The resulting gravitational constraints are first class, consisting of the Hamiltonian constraint and the canonical generators for spin-gauge and conformorphism transformations. The formulation has a remarkable feature of being parameter-free. Indeed, it is shown that a conformal parameter of the Barbero-Immirzi type can be absorbed by the conformal symmetry of the extended phase space. This gives rise to an alternative approach to loop quantum gravity that addresses both the conceptual problem of time and the technical problem of functional calculus in quantum gravity.

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.

PubMed

Verma, Prakash; Derricotte, Wallace D; Evangelista, Francesco A

2016-01-12

Orthogonality constrained density functional theory (OCDFT) provides near-edge X-ray absorption (NEXAS) spectra of first-row elements within one electronvolt from experimental values. However, with increasing atomic number, scalar relativistic effects become the dominant source of error in a nonrelativistic OCDFT treatment of core-valence excitations. In this work we report a novel implementation of the spin-free exact-two-component (X2C) one-electron treatment of scalar relativistic effects and its combination with a recently developed OCDFT approach to compute a manifold of core-valence excited states. The inclusion of scalar relativistic effects in OCDFT reduces the mean absolute error of second-row elements core-valence excitations from 10.3 to 2.3 eV. For all the excitations considered, the results from X2C calculations are also found to be in excellent agreement with those from low-order spin-free Douglas-Kroll-Hess relativistic Hamiltonians. The X2C-OCDFT NEXAS spectra of three organotitanium complexes (TiCl4, TiCpCl3, TiCp2Cl2) are in very good agreement with unshifted experimental results and show a maximum absolute error of 5-6 eV. In addition, a decomposition of the total transition dipole moment into partial atomic contributions is proposed and applied to analyze the nature of the Ti pre-edge transitions in the three organotitanium complexes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nekrasov, Nikita; ITEP, Moscow; Shatashvili, Samson

Supersymmetric vacua of two dimensional N = 4 gauge theories with matter, softly broken by the twisted masses down to N = 2, are shown to be in one-to-one correspondence with the eigenstates of integrable spin chain Hamiltonians. Examples include: the Heisenberg SU(2)XXX spin chain which is mapped to the two dimensional U(N) theory with fundamental hypermultiplets, the XXZ spin chain which is mapped to the analogous three dimensional super-Yang-Mills theory compactified on a circle, the XYZ spin chain and eight-vertex model which are related to the four dimensional theory compactified on T{sup 2}. A consequence of our correspondence ismore » the isomorphism of the quantum cohomology ring of various quiver varieties, such as cotangent bundles to (partial) flag varieties and the ring of quantum integrals of motion of various spin chains. The correspondence extends to any spin group, representations, boundary conditions, and inhomogeneity, it includes Sinh-Gordon and non-linear Schroedinger models as well as the dynamical spin chains like Hubbard model. Compactifications of four dimensional N = 2 theories on a two-sphere lead to the instanton-corrected Bethe equations.« less

Spin-lattice relaxation and the calculation of gain, pump power, and noise temperature in ruby

NASA Technical Reports Server (NTRS)

Lyons, J. R.

1989-01-01

The use of a quantitative analysis of the dominant source of relaxation in ruby spin systems to make predictions of key maser amplifier parameters is described. The spin-lattice Hamiltonian which describes the interaction of the electron spins with the thermal vibrations of the surrounding lattice is obtained from the literature. Taking into account the vibrational anisotropy of ruby, Fermi's rule is used to calculate the spin transition rates between the maser energy levels. The spin population rate equations are solved for the spin transition relaxation times, and a comparison with previous calculations is made. Predictions of ruby gain, inversion ratio, and noise temperature as a function of physical temperature are made for 8.4-GHz and 32-GHz maser pumping schemes. The theory predicts that ruby oriented at 90 deg will have approximately 50 percent higher gain in dB and slightly lower noise temperature than a 54.7-deg ruby at 32 GHz (assuming pump saturation). A specific calculation relating pump power to inversion ratio is given for a single channel of the 32-GHz reflected wave maser.

Theory of Intrinsic Spin Torque Due to Interface Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Kalitsov, Alan; Chshiev, Mairbek; Butler, William; Mryasov, Oleg

2014-03-01

The effect of intrinsic spin torque due to spin-orbit coupling (SOC) at the interface between thin ferromagnetic film and non-magnetic metal has attracted significant fundamental and applied research interest. We report quantum theory of SOC driven spin torque (SOT) within the Rashba model of SOC and two-band tight binding (TB) Hamiltonian including s-d exchange interactions (J). We employ the non-equilibrium Green Function formalism and find that SOT to the first order in SOC has symmetry consistent with the earlier quasi-classical diffusive theory. An obvious benefit of the proposed approach is the expression for the SOT given in terms of TB parameters which enables a physically transparent analysis of the dependencies of SOT on material specific parameters such as Rashba SOC constant, hopping integral, Fermi level and J. On the basis of analytical and numerical results we discuss trends in strength of SOT and its correlation with the Spin Hall conductivity. This work was supported in part by C-SPIN, STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

Entangling distant solid-state spins via thermal phonons

NASA Astrophysics Data System (ADS)

Cao, Puhao; Betzholz, Ralf; Zhang, Shaoliang; Cai, Jianming

2017-12-01

The implementation of quantum entangling gates between qubits is essential to achieve scalable quantum computation. Here, we propose a robust scheme to realize an entangling gate for distant solid-state spins via a mechanical oscillator in its thermal equilibrium state. By appropriate Hamiltonian engineering and usage of a protected subspace, we show that the proposed scheme is able to significantly reduce the thermal effect of the mechanical oscillator on the spins. In particular, we demonstrate that a high entangling gate fidelity can be achieved even for a relatively high thermal occupation. Our scheme can thus relax the requirement for ground-state cooling of the mechanical oscillator, and may find applications in scalable quantum information processing in hybrid solid-state architectures.

Integrability in heavy quark effective theory

NASA Astrophysics Data System (ADS)

Braun, Vladimir M.; Ji, Yao; Manashov, Alexander N.

2018-06-01

It was found that renormalization group equations in the heavy-quark effective theory (HQET) for the operators involving one effective heavy quark and light degrees of freedom are completely integrable in some cases and are related to spin chain models with the Hamiltonian commuting with the nondiagonal entry C( u) of the monodromy matrix. In this work we provide a more complete mathematical treatment of such spin chains in the QISM framework. We also discuss the relation of integrable models that appear in the HQET context with the large-spin limit of integrable models in QCD with light quarks. We find that the conserved charges and the "ground state" wave functions in HQET models can be obtained from the light-quark counterparts in a certain scaling limit.

Disordered wires and quantum chaos in a momentum-space lattice

NASA Astrophysics Data System (ADS)

Meier, Eric; An, Fangzhao; Angonga, Jackson; Gadway, Bryce

2017-04-01

We present two topics: topological wires subjected to disorder and quantum chaos in a spin-J model. These studies are experimentally realized through the use of a momentum-space lattice, in which the dynamics of 87Rb atoms are recorded. In topological wires, a transition to a trivial phase is seen when disorder is applied to either the tunneling strengths or site energies. This transition is detected using both charge-pumping and Hamiltonian-quenching techniques. In the spin-J study we observe the effects of both linear and non-linear spin operations by measuring the linear entropy of the system as well as the out-of-time order correlation function. We further probe the chaotic signatures of the paradigmatic kicked top model.

Investigations of the optical and EPR data and local structure for the trigonal tetrahedral Co2+ centers in LiGa5O8: Co2+ crystal

NASA Astrophysics Data System (ADS)

He, Jian; Liao, Bi-Tao; Mei, Yang; Liu, Hong-Gang; Zheng, Wen-Chen

2018-01-01

In this paper, we calculate uniformly the optical and EPR data for Co2+ ion at the trigonal tetrahedral Ga3+ site in LiGa5O8 crystal from the complete diagonalization (of energy matrix) method founded on the two-spin-orbit-parameter model, where the contributions to the spectroscopic data from both the spin-orbit parameter of dn ion (in the classical crystal field theory) and that of ligand ions are contained. The calculated ten spectroscopic data (seven optical bands and three spin-Hamiltonian parameters g//, g⊥ and D) with only four adjustable parameters are in good agreement with the available observed values. Compared with the host (GaO4)5- cluster, the great angular distortion and hence the great trigonal distortion of (CoO4)6- impurity center obtained from the calculations are referred to the large charge and size mismatch substitution. This explains reasonably the observed great g-anisotropy Δg (= g// - g⊥) and zero-field splitting D for the (CoO4)6- cluster in LiGa5O8: Co2+ crystal.

Possible ergodic-nonergodic regions in the quantum Sherrington-Kirkpatrick spin glass model and quantum annealing

NASA Astrophysics Data System (ADS)

Mukherjee, Sudip; Rajak, Atanu; Chakrabarti, Bikas K.

2018-02-01

We explore the behavior of the order parameter distribution of the quantum Sherrington-Kirkpatrick model in the spin glass phase using Monte Carlo technique for the effective Suzuki-Trotter Hamiltonian at finite temperatures and that at zero temperature obtained using the exact diagonalization method. Our numerical results indicate the existence of a low- but finite-temperature quantum-fluctuation-dominated ergodic region along with the classical fluctuation-dominated high-temperature nonergodic region in the spin glass phase of the model. In the ergodic region, the order parameter distribution gets narrower around the most probable value of the order parameter as the system size increases. In the other region, the Parisi order distribution function has nonvanishing value everywhere in the thermodynamic limit, indicating nonergodicity. We also show that the average annealing time for convergence (to a low-energy level of the model, within a small error range) becomes system size independent for annealing down through the (quantum-fluctuation-dominated) ergodic region. It becomes strongly system size dependent for annealing through the nonergodic region. Possible finite-size scaling-type behavior for the extent of the ergodic region is also addressed.

Symmetry-Resolved Entanglement in Many-Body Systems.

PubMed

Goldstein, Moshe; Sela, Eran

2018-05-18

Similarly to the system Hamiltonian, a subsystem's reduced density matrix is composed of blocks characterized by symmetry quantum numbers (charge sectors). We present a geometric approach for extracting the contribution of individual charge sectors to the subsystem's entanglement measures within the replica trick method, via threading appropriate conjugate Aharonov-Bohm fluxes through a multisheet Riemann surface. Specializing to the case of 1+1D conformal field theory, we obtain general exact results for the entanglement entropies and spectrum, and apply them to a variety of systems, ranging from free and interacting fermions to spin and parafermion chains, and verify them numerically. We find that the total entanglement entropy, which scales as lnL, is composed of sqrt[lnL] contributions of individual subsystem charge sectors for interacting fermion chains, or even O(L^{0}) contributions when total spin conservation is also accounted for. We also explain how measurements of the contribution to the entanglement from separate charge sectors can be performed experimentally with existing techniques.

Field-Induced Transitions in Anisotropic Kondo Lattice — Application to CeT2Al10 —

NASA Astrophysics Data System (ADS)

Kikuchi, Taku; Hoshino, Shintaro; Shibata, Naokazu; Kuramoto, Yoshio

2017-09-01

The magnetic properties of an anisotropic Kondo lattice are investigated under a magnetic field using dynamical mean field theory and the continuous-time quantum Monte Carlo method. The magnetic phase diagram is determined from the temperature dependence of both uniform and staggered magnetizations in magnetic fields. We find a spin-flop transition inside the antiferromagnetic (AF) phase, whose transition field increases with increasing Kondo coupling while the AF transition temperature decreases. These results cannot be described by a simple spin Hamiltonian and are consistent with the experimental results of the field-induced transition observed in CeT2Al10 (T = Ru, Os). The anisotropic susceptibilities of CeT2Al10 are reproduced in the whole temperature range by incorporating the effects of the crystalline electric field (CEF) in the anisotropic Kondo lattice. We also propose a possible explanation for the difference in anisotropies between the magnetic susceptibility and AF moments observed in experiments.

Symmetry-Resolved Entanglement in Many-Body Systems

NASA Astrophysics Data System (ADS)

Goldstein, Moshe; Sela, Eran

2018-05-01

Similarly to the system Hamiltonian, a subsystem's reduced density matrix is composed of blocks characterized by symmetry quantum numbers (charge sectors). We present a geometric approach for extracting the contribution of individual charge sectors to the subsystem's entanglement measures within the replica trick method, via threading appropriate conjugate Aharonov-Bohm fluxes through a multisheet Riemann surface. Specializing to the case of 1 +1 D conformal field theory, we obtain general exact results for the entanglement entropies and spectrum, and apply them to a variety of systems, ranging from free and interacting fermions to spin and parafermion chains, and verify them numerically. We find that the total entanglement entropy, which scales as ln L , is composed of √{ln L } contributions of individual subsystem charge sectors for interacting fermion chains, or even O (L0) contributions when total spin conservation is also accounted for. We also explain how measurements of the contribution to the entanglement from separate charge sectors can be performed experimentally with existing techniques.

Critical properties of the classical XY and classical Heisenberg models: A renormalization group study

NASA Astrophysics Data System (ADS)

de Sousa, J. Ricardo; de Albuquerque, Douglas F.

1997-02-01

By using two approaches of renormalization group (RG), mean field RG (MFRG) and effective field RG (EFRG), we study the critical properties of the simple cubic lattice classical XY and classical Heisenberg models. The methods are illustrated by employing its simplest approximation version in which small clusters with one ( N‧ = 1) and two ( N = 2) spins are used. The thermal and magnetic critical exponents, Yt and Yh, and the critical parameter Kc are numerically obtained and are compared with more accurate methods (Monte Carlo, series expansion and ε-expansion). The results presented in this work are in excellent agreement with these sophisticated methods. We have also shown that the exponent Yh does not depend on the symmetry n of the Hamiltonian, hence the criteria of universality for this exponent is only a function of the dimension d.

EPR studies of Er 3+, Nd 3+ and Ce 3+ in YAlO 3 single crystals

NASA Astrophysics Data System (ADS)

Asatryan, H. R.; Rosa, J.; Mareš, J. A.

1997-10-01

EPR spectra of Er 3+, Nd 3+ and Ce 3+ ions in YAlO 3 lattice have been studied. These spectra can be described by spin Hamiltonian with an effective spin S = {1}/{2} and rhombohedric symmetry. The g factors as well as the constants of hyperfine interaction of Nd 3+ and Er 3+ were obtained. It was stated that all the resonances which are upon the interest of this article, belong to the RE 3+ ions replacing the Y 3+ cations in the YAlO 3 lattice.

A tight binding model study of tunneling conductance spectra of spin and orbitally ordered CMR manganites

NASA Astrophysics Data System (ADS)

Panda, Saswati; Sahoo, D. D.; Rout, G. C.

2018-04-01

We report here a tight binding model for colossal magnetoresistive (CMR) manganites to study the pseudo gap (PG) behavior near Fermi level. In the Kubo-Ohata type DE model, we consider first and second nearest neighbor interactions for transverse spin fluctuations in core band and hopping integrals in conduction band, in the presence of static band Jahn-Teller distortion. The model Hamiltonian is solved using Zubarev's Green's function technique. The electron density of states (DOS) is found out from the Green's functions. We observe clear PG near Fermi level in the electron DOS.

Kondo length in bosonic lattices

NASA Astrophysics Data System (ADS)

Giuliano, Domenico; Sodano, Pasquale; Trombettoni, Andrea

2017-09-01

Motivated by the fact that the low-energy properties of the Kondo model can be effectively simulated in spin chains, we study the realization of the effect with bond impurities in ultracold bosonic lattices at half filling. After presenting a discussion of the effective theory and of the mapping of the bosonic chain onto a lattice spin Hamiltonian, we provide estimates for the Kondo length as a function of the parameters of the bosonic model. We point out that the Kondo length can be extracted from the integrated real-space correlation functions, which are experimentally accessible quantities in experiments with cold atoms.

Variational model for one-dimensional quantum magnets

NASA Astrophysics Data System (ADS)

Kudasov, Yu. B.; Kozabaranov, R. V.

2018-04-01

A new variational technique for investigation of the ground state and correlation functions in 1D quantum magnets is proposed. A spin Hamiltonian is reduced to a fermionic representation by the Jordan-Wigner transformation. The ground state is described by a new non-local trial wave function, and the total energy is calculated in an analytic form as a function of two variational parameters. This approach is demonstrated with an example of the XXZ-chain of spin-1/2 under a staggered magnetic field. Generalizations and applications of the variational technique for low-dimensional magnetic systems are discussed.

Evidence for SrHo2O4 and SrDy2O4 as model J1-J2 zigzag chain materials

NASA Astrophysics Data System (ADS)

Fennell, A.; Pomjakushin, V. Y.; Uldry, A.; Delley, B.; Prévost, B.; Désilets-Benoit, A.; Bianchi, A. D.; Bewley, R. I.; Hansen, B. R.; Klimczuk, T.; Cava, R. J.; Kenzelmann, M.

2014-06-01

Neutron diffraction and inelastic spectroscopy is used to characterize the magnetic Hamiltonian of SrHo2O4 and SrDy2O4. Through a detailed computation of the crystal-field levels we find site-dependent anisotropic single-ion magnetism in both materials, and diffraction measurements show the presence of strong one-dimensional spin correlations. Our measurements indicate that competing interactions of the zigzag chain, combined with frustrated interchain interactions, play a crucial role in stabilizing spin-liquid type correlations in this series.

Quantum Spin Stabilized Magnetic Levitation

NASA Astrophysics Data System (ADS)

Rusconi, C. C.; Pöchhacker, V.; Kustura, K.; Cirac, J. I.; Romero-Isart, O.

2017-10-01

We theoretically show that, despite Earnshaw's theorem, a nonrotating single magnetic domain nanoparticle can be stably levitated in an external static magnetic field. The stabilization relies on the quantum spin origin of magnetization, namely, the gyromagnetic effect. We predict the existence of two stable phases related to the Einstein-de Haas effect and the Larmor precession. At a stable point, we derive a quadratic Hamiltonian that describes the quantum fluctuations of the degrees of freedom of the system. We show that, in the absence of thermal fluctuations, the quantum state of the nanomagnet at the equilibrium point contains entanglement and squeezing.

Quantum Spin Stabilized Magnetic Levitation.

PubMed

Rusconi, C C; Pöchhacker, V; Kustura, K; Cirac, J I; Romero-Isart, O

2017-10-20

We theoretically show that, despite Earnshaw's theorem, a nonrotating single magnetic domain nanoparticle can be stably levitated in an external static magnetic field. The stabilization relies on the quantum spin origin of magnetization, namely, the gyromagnetic effect. We predict the existence of two stable phases related to the Einstein-de Haas effect and the Larmor precession. At a stable point, we derive a quadratic Hamiltonian that describes the quantum fluctuations of the degrees of freedom of the system. We show that, in the absence of thermal fluctuations, the quantum state of the nanomagnet at the equilibrium point contains entanglement and squeezing.

Bounds on Energy Absorption and Prethermalization in Quantum Systems with Long-Range Interactions

NASA Astrophysics Data System (ADS)

Ho, Wen Wei; Protopopov, Ivan; Abanin, Dmitry A.

2018-05-01

Long-range interacting systems such as nitrogen vacancy centers in diamond and trapped ions serve as experimental setups to probe a range of nonequilibrium many-body phenomena. In particular, via driving, various effective Hamiltonians with physics potentially quite distinct from short-range systems can be realized. In this Letter, we derive general rigorous bounds on the linear response energy absorption rates of periodically driven systems of spins or fermions with long-range interactions that are sign changing and fall off as 1 /rα with α >d /2 . We show that the disorder averaged energy absorption rate at high temperatures decays exponentially with the driving frequency. This strongly suggests the presence of a prethermal plateau in which dynamics is governed by an effective, static Hamiltonian for long times, and we provide numerical evidence to support such a statement. Our results are relevant for understanding timescales of heating and new dynamical regimes described by effective Hamiltonians in such long-range systems.

Recursion Relations for Double Ramification Hierarchies

NASA Astrophysics Data System (ADS)

Buryak, Alexandr; Rossi, Paolo

2016-03-01

In this paper we study various properties of the double ramification hierarchy, an integrable hierarchy of hamiltonian PDEs introduced in Buryak (CommunMath Phys 336(3):1085-1107, 2015) using intersection theory of the double ramification cycle in the moduli space of stable curves. In particular, we prove a recursion formula that recovers the full hierarchy starting from just one of the Hamiltonians, the one associated to the first descendant of the unit of a cohomological field theory. Moreover, we introduce analogues of the topological recursion relations and the divisor equation both for the Hamiltonian densities and for the string solution of the double ramification hierarchy. This machinery is very efficient and we apply it to various computations for the trivial and Hodge cohomological field theories, and for the r -spin Witten's classes. Moreover, we prove the Miura equivalence between the double ramification hierarchy and the Dubrovin-Zhang hierarchy for the Gromov-Witten theory of the complex projective line (extended Toda hierarchy).

AdS/QCD and Light Front Holography: A New Approximation to QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brodsky, Stanley J.; de Teramond, Guy

2010-02-15

The combination of Anti-de Sitter space (AdS) methods with light-front holography leads to a semi-classical first approximation to the spectrum and wavefunctions of meson and baryon light-quark bound states. Starting from the bound-state Hamiltonian equation of motion in QCD, we derive relativistic light-front wave equations in terms of an invariant impact variable {zeta} which measures the separation of the quark and gluonic constituents within the hadron at equal light-front time. These equations of motion in physical space-time are equivalent to the equations of motion which describe the propagation of spin-J modes in anti-de Sitter (AdS) space. Its eigenvalues give themore » hadronic spectrum, and its eigenmodes represent the probability distribution of the hadronic constituents at a given scale. Applications to the light meson and baryon spectra are presented. The predicted meson spectrum has a string-theory Regge form M{sup 2} = 4{kappa}{sup 2}(n+L+S/2); i.e., the square of the eigenmass is linear in both L and n, where n counts the number of nodes of the wavefunction in the radial variable {zeta}. The space-like pion form factor is also well reproduced. One thus obtains a remarkable connection between the description of hadronic modes in AdS space and the Hamiltonian formulation of QCD in physical space-time quantized on the light-front at fixed light-front time {tau}. The model can be systematically improved by using its complete orthonormal solutions to diagonalize the full QCD light-front Hamiltonian or by applying the Lippmann-Schwinger method in order to systematically include the QCD interaction terms.« less

An Effective-Hamiltonian Approach to CH5+, Using Ideas from Atomic Spectroscopy

NASA Astrophysics Data System (ADS)

Hougen, Jon T.

2016-06-01

In this talk we present the first steps in the design of an effective Hamiltonian for the vibration-rotation energy levels of CH5+. Such a Hamiltonian would allow calculation of energy level patterns anywhere along the path travelled by a hypothetical CH5+ (or CD5+) molecule as it passes through various coupling cases, and might thus provide some hints for assigning the observed high-resolution spectra. The steps discussed here, which have not yet addressed computational problems, focus on mapping the vibration-rotation problem in CH5+ onto the five-electron problem in the boron atom, using ideas and mathematical machinery from Condon and Shortley's book on atomic spectroscopy. The mapping ideas are divided into: (i) a mapping of particles, (ii) a mapping of coordinates (i.e., mathematical degrees of freedom), and (iii) a mapping of quantum mechanical interaction terms. The various coupling cases along the path correspond conceptually to: (i) the analog of a free-rotor limit, where the H atoms see the central C atom but do not see each other, (ii) the low-barrier and high-barrier tunneling regimes, and (iii) the rigid-molecule limit, where the H atoms remain locked in some fixed molecular geometry. Since the mappings considered here often involve significant changes in mathematics, a number of interesting qualitative changes occur in the basic ideas when passing from B to CH5+, particularly in discussions of: (i) antisymmetrization and symmetrization ideas, (ii) n,l,ml,ms or n,l,j,mj quantum numbers, and (iii) Russell-Saunders computations and energy level patterns. Some of the mappings from B to CH5+ to be discussed are as follows. Particles: the atomic nucleus is replaced by the C atom, the electrons are replaced by protons, and the empty space between particles is replaced by an "electron soup." Coordinates: the radial coordinates of the electrons map onto the five local C-H stretching modes, the angular coordinates of the electrons map onto three rotational degrees of freedom and seven bending vibrational degrees of freedom. The half-integral electron spins map onto half-integral proton spins or onto integral deuterium spins (for CD5+). Interactions: the Coulomb attraction between nucleus and electrons maps onto a Morse-oscillator C-H stretching potential, spin-orbit interaction maps onto proton-spin-overall-rotation interaction, and Coulomb repulsion between electrons maps onto some kind of proton repulsion that leads to the equilibrium geometry.

Electronic absorption spectrum of copper-doped magnesium potassium phosphate hexahydrate

NASA Astrophysics Data System (ADS)

Rao, S. N.; Sivaprasad, P.; Reddy, Y. P.; Rao, P. S.

1992-04-01

The optical absorption and EPR spectra of magnesium potassium phosphate hexahydrate (MPPH) doped with copper ions are recorded both at room and liquid nitrogen temperatures. The spectrum is characteristic of Cu2+ in tetragonal symmetry. The spin-Hamiltonian parameters and molecular orbital coefficients are evaluated. A correlation between EPR and optical absorption studies is drawn.

Understanding and controlling spin-systems using electron spin resonance techniques

NASA Astrophysics Data System (ADS)

Martens, Mathew

Single molecule magnets (SMMs) posses multi-level energy structures with properties that make them attractive candidates for implementation into quantum information technologies. However there are some major hurdles that need to be overcome if these systems are to be used as the fundamental components of an eventual quantum computer. One such hurdle is the relatively short coherence times these systems display which severely limits the amount of time quantum information can remain encoded within them. In this dissertation, recent experiments conducted with the intent of bringing this technology closer to realization are presented. The detailed knowledge of the spin Hamiltonian and mechanisms of decoherence in SMMs are absolutely essential if these systems are to be used in technologies. To that effect, experiments were done on a particularly promising SMM, the complex K6[VIV15AsIII 6O42(H2O)] · 8H2O, known as V15. High-field electron spin resonance (ESR) measurements were performed on this system at the National High Magnetic Field Laboratory. The resulting spectra allowed for detailed analysis of the V15 spin Hamiltonian which will be presented as well as the most precise values yet reported for the g-factors of this system. Additionally, the line widths of the ESR spectra are studied in depth and found to reveal that fluctuations within the spin-orbit interaction are a mechanism for decoherence in V15. A new model for decoherence is presented that describes very well both the temperature and field orientation dependences of the measured ESR line widths. Also essential is the ability to control spin-states of SMMs. Presented in this dissertation as well is the demonstration of the coherent manipulation of the multi-state spin system Mn2+ diluted in MgO by means of a two-tone pulse drive. Through the detuning between the excitation and readout radio frequency pulses it is possible to select the number of photons involved in a Rabi oscillation as well as increase the frequency of this nutation. Experimental findings fit well the analytical model developed. This process could lead to the use of multi-level spin systems as tunable solid state qubits. Finally, if quantum computing technologies are to be commercially realized, an on-chip method to address qubits must be developed. One way to incorporate SMMs to an on-chip device is by way of a coplanar waveguide (CPW) resonator. Efforts to create a resonator of this type to be used to perform low-temperature ESR on-chip will be described. Our work is focused on implementing such on-chip techniques in high magnetic fields, which is desirable for ESR-type of experiments in (quasi-)isotropic spin systems. Considerable attention is given to the coupling of these devices and a geometry is presented for a superconducting CPW resonator that is critically coupled. The effect of the magnetic field on the resonance position and its quality factor is addressed as well. Our devices show robust performance in field upwards of 1 Tesla and their use in performing on-chip ESR measurements seem promising.

Spin-orbit coupling calculations with the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Filatov, Michael; Zou, Wenli; Cremer, Dieter

2013-07-01

A new algorithm for the two-component Normalized Elimination of the Small Component (2cNESC) method is presented and tested in the calculation of spin-orbit (SO) splittings for a series of heavy atoms and their molecules. The 2cNESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac SO splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000), 10.1103/PhysRevB.62.7809]. The use of the screened nucleus potential for the two-electron SO interaction leads to accurate spinor energy splittings, for which the deviations from the accurate Dirac Fock-Coulomb values are on the average far below the deviations observed for other effective one-electron SO operators. For hydrogen halides HX (X = F, Cl, Br, I, At, and Uus) and mercury dihalides HgX2 (X = F, Cl, Br, I) trends in spinor energies and SO splittings as obtained with the 2cNESC method are analyzed and discussed on the basis of coupling schemes and the electronegativity of X.

RIO: a new computational framework for accurate initial data of binary black holes

NASA Astrophysics Data System (ADS)

Barreto, W.; Clemente, P. C. M.; de Oliveira, H. P.; Rodriguez-Mueller, B.

2018-06-01

We present a computational framework ( Rio) in the ADM 3+1 approach for numerical relativity. This work enables us to carry out high resolution calculations for initial data of two arbitrary black holes. We use the transverse conformal treatment, the Bowen-York and the puncture methods. For the numerical solution of the Hamiltonian constraint we use the domain decomposition and the spectral decomposition of Galerkin-Collocation. The nonlinear numerical code solves the set of equations for the spectral modes using the standard Newton-Raphson method, LU decomposition and Gaussian quadratures. We show the convergence of the Rio code. This code allows for easy deployment of large calculations. We show how the spin of one of the black holes is manifest in the conformal factor.

Ordered phase and non-equilibrium fluctuation in stock market

NASA Astrophysics Data System (ADS)

Maskawa, Jun-ichi

2002-08-01

We analyze the statistics of daily price change of stock market in the framework of a statistical physics model for the collective fluctuation of stock portfolio. In this model the time series of price changes are coded into the sequences of up and down spins, and the Hamiltonian of the system is expressed by spin-spin interactions as in spin glass models of disordered magnetic systems. Through the analysis of Dow-Jones industrial portfolio consisting of 30 stock issues by this model, we find a non-equilibrium fluctuation mode on the point slightly below the boundary between ordered and disordered phases. The remaining 29 modes are still in disordered phase and well described by Gibbs distribution. The variance of the fluctuation is outlined by the theoretical curve and peculiarly large in the non-equilibrium mode compared with those in the other modes remaining in ordinary phase.

Static and dynamical properties of the spin-1/2 equilateral triangular-lattice antiferromagnet Ba 3CoSb 2O 9

DOE PAGES

Ma, Jie; Kamiya, Yoshitomo; Hong, Tao; ...

2016-02-24

We present single-crystal neutron scattering measurements of the spin-1/2 equilateral triangular-lattice antiferromagnet Ba 3CoSb 2O 9. Besides confirming that the Co 2+ magnetic moments lie in the ab plane for zero magnetic field and then determining all the exchange parameters of the minimal quasi-2D spin Hamiltonian, we provide conclusive experimental evidence of magnon decay through observation of intrinsic line broadening. Through detailed comparisons with the linear and nonlinear spin-wave theories, we also point out that the large-S approximation, which is conventionally employed to predict magnon decay in noncollinear magnets, is inadequate to explain our experimental observation. Hence, our results callmore » for a new theoretical framework for describing excitation spectra in low-dimensional frustrated magnets under strong quantum effects.« less

Destabilization of Magnetic Order in a Dilute Kitaev Spin Liquid Candidate

DOE PAGES

Lampen-Kelley, Paige; Banerjee, Arnab; Aczel, Adam A.; ...

2017-12-06

The insulating honeycomb magnet α–RuCl 3 exhibits fractionalized excitations that signal its proximity to a Kitaev quantum spin liquid state; however, at T=0, fragile long-range magnetic order arises from non-Kitaev terms in the Hamiltonian. Spin vacancies in the form of Ir 3+ substituted for Ru are found to destabilize this long-range order. Neutron diffraction and bulk characterization of Ru 1–xIr xCl 3 show that the magnetic ordering temperature is suppressed with increasing x, and evidence of zizag magnetic order is absent for x > 0.3. Inelastic neutron scattering demonstrates that the signature of fractionalized excitations is maintained over the fullmore » range of x investigated. In conclusion, the depleted lattice without magnetic order thus hosts a spin-liquid-like ground state that may indicate the relevance of Kitaev physics in the magnetically dilute limit of RuCl 3.« less

Attitude stability of spinning flexible spacecraft

NASA Technical Reports Server (NTRS)

Likins, P. W.; Barbera, F. J.

1971-01-01

The stability of spinning flexible satellites in a force-free environment was analyzed. The satellite was modeled as a rigid core having attached to it a flexible appendage idealized as a collection of particles (point masses) interconnected by springs. Both Liapunov and Routh-Hurwitz stability procedures are used. In the former, the Hamiltonian of the system, constrained through the angular momentum integral so as to admit complete damping, is used as a testing function. Equations of motion are written using the hybrid coordinate formulation, which readily accepts a modal coordinate transformation ultimately allowing truncation to a level amenable to literal stability analysis. Closed form stability criteria are generated for the first mode of a restricted appendage model lying in a plane containing the system center of mass and orthogonal to the spin axis. The effects of spin on flexible bodies are discussed by considering a very elementary particle model. Control of passively unstable spacecraft is briefly considered.

Destabilization of Magnetic Order in a Dilute Kitaev Spin Liquid Candidate

NASA Astrophysics Data System (ADS)

Lampen-Kelley, P.; Banerjee, A.; Aczel, A. A.; Cao, H. B.; Stone, M. B.; Bridges, C. A.; Yan, J.-Q.; Nagler, S. E.; Mandrus, D.

2017-12-01

The insulating honeycomb magnet α -RuCl3 exhibits fractionalized excitations that signal its proximity to a Kitaev quantum spin liquid state; however, at T =0 , fragile long-range magnetic order arises from non-Kitaev terms in the Hamiltonian. Spin vacancies in the form of Ir3 + substituted for Ru are found to destabilize this long-range order. Neutron diffraction and bulk characterization of Ru1 -xIrxCl3 show that the magnetic ordering temperature is suppressed with increasing x , and evidence of zizag magnetic order is absent for x >0.3 . Inelastic neutron scattering demonstrates that the signature of fractionalized excitations is maintained over the full range of x investigated. The depleted lattice without magnetic order thus hosts a spin-liquid-like ground state that may indicate the relevance of Kitaev physics in the magnetically dilute limit of RuCl3 .

Excited States of the divacancy in SiC

NASA Astrophysics Data System (ADS)

Bockstedte, Michel; Garratt, Thomas; Ivady, Viktor; Gali, Adam

2014-03-01

The divacancy in SiC - a technologically mature material that fulfills the necessary requirements for hosting defect based quantum computing - is a good candidate for implementing a solid state quantum bit. Its ground state is isovalent to the NV center in diamond as demonstrated by density functional theory (DFT). Furthermore, coherent manipulation of divacancy spins in SiC has been demonstrated. The similarities to NV might indicate that the same inter system crossing (ICS) from the high to the low spin state is responsible for its spin-dependent fluorescent signal. By DFT and a DFT-based multi-reference hamiltonian we analyze the excited state spectrum of the defects. In contrast to the current picture of the spin dynamics of the NV center, we predict that a static Jahn-Teller effect in the first excited triplet states governs an ICS both with the excited and ground state of the divacancy.

Intrinsic spin-orbit torque in a single-domain nanomagnet

NASA Astrophysics Data System (ADS)

Kalitsov, A.; Nikolaev, S. A.; Velev, J.; Chshiev, M.; Mryasov, O.

2017-12-01

We present theoretical studies of the intrinsic spin-orbit torque (SOT) in a single-domain ferromagnetic layer with Rashba spin-orbit coupling (SOC) using the nonequilibrium Green's function formalism for a tight-binding Hamiltonian. We find that, in the case of a small electric field, the intrinsic SOT to first order in SOC has only the field-like torque symmetry and can be interpreted as the longitudinal spin current induced by the charge current and Rashba field. We analyze the results in terms of the material-related parameters of the electronic structure, such as the band filling, bandwidth, exchange splitting, and the Rashba SOC strength. On the basis of these numerical and analytical results, we discuss the magnitude and sign of SOT. Our results suggest that the different sign of SOT in identical ferromagnets with different supporting layers, e.g., Co/Pt and Co/Ta, can be attributed to electrostatic doping of the ferromagnetic layer by the support.

Successive field-induced transitions in BiFeO 3 around room temperature

DOE PAGES

Kawachi, Shiro; Miyake, Atsushi; Ito, Toshimitsu; ...

2017-07-21

The effects of high magnetic fields applied perpendicular to the spontaneous ferroelectric polarization on single crystals of BiFeO 3 were investigated in this paper through magnetization, magnetostriction, and neutron diffraction measurements. The magnetostriction measurements revealed lattice distortion of 2 x 10 -5 during the reorientation process of the cycloidal spin order by applied magnetic fields. Furthermore, anomalous changes in magnetostriction and electric polarization at a larger field demonstrate an intermediate phase between cycloidal and canted antiferromagnetic states, where a large magnetoelectric effect was observed. Neutron diffraction measurements clarified that incommensurate spin modulation along the [110] hex direction in the cycloidalmore » phase becomes Q = 0 commensurate along this direction in the intermediate phase. Finally, theoretical calculations based on the standard spin Hamiltonian of this material suggest an antiferromagnetic cone-type spin order in the intermediate phase.« less

Theory of triplet-triplet annihilation in optically detected magnetic resonance

NASA Astrophysics Data System (ADS)

Keevers, T. L.; McCamey, D. R.

2016-01-01

Triplet-triplet annihilation allows two low-energy photons to be upconverted into a single high-energy photon. By essentially engineering the solar spectrum, this allows solar cells to be made more efficient and even exceed the Shockley-Quiesser limit. Unfortunately, optimizing the reaction pathway is difficult, especially with limited access to the microscopic time scales and states involved in the process. Optical measurements can provide detailed information: triplet-triplet annihilation is intrinsically spin dependent and exhibits substantial magnetoluminescence in the presence of a static magnetic field. Pulsed optically detected magnetic resonance is especially suitable, since it combines high spin sensitivity with coherent manipulation. In this paper, we develop a time-domain theory of triplet-triplet annihilation for complexes with arbitrary spin-spin coupling. We identify unique "Rabi fingerprints" for each coupling regime and show that this can be used to characterize the microscopic Hamiltonian.

Anisotropic optical absorption induced by Rashba spin-orbit coupling in monolayer phosphorene

NASA Astrophysics Data System (ADS)

Li, Yuan; Li, Xin; Wan, Qi; Bai, R.; Wen, Z. C.

2018-04-01

We obtain the effective Hamiltonian of the phosphorene including the effect of Rashba spin-orbit coupling in the frame work of the low-energy theory. The spin-splitting energy bands show an anisotropy feature for the wave vectors along kx and ky directions, where kx orients to ΓX direction in the k space. We numerically study the optical absorption of the electrons for different wave vectors with Rashba spin-orbit coupling. We find that the spin-flip transition from the valence band to the conduction band induced by the circular polarized light closes to zero with increasing the x-component wave vector when ky equals to zero, while it can be significantly increased to a large value when ky gets a small value. When the wave vector varies along the ky direction, the spin-flip transition can also increase to a large value, however, which shows an anisotropy feature for the optical absorption. Especially, the spin-conserved transitions keep unchanged and have similar varying trends for different wave vectors. This phenomenon provides a novel route for the manipulation of the spin-dependent property of the fermions in the monolayer phosphorene.

Theory of electronic and spin-orbit proximity effects in graphene on Cu(111)

NASA Astrophysics Data System (ADS)

Frank, Tobias; Gmitra, Martin; Fabian, Jaroslav

2016-04-01

We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene π and copper d orbitals. Our electronic structure calculations agree well with the experimentally observed features. We carry out a graphene-Cu(111) distance dependent study to obtain proximity orbital and spin-orbit coupling parameters, by fitting the DFT results to a robust low energy model Hamiltonian. We find a strong distance dependence of the Rashba and intrinsic proximity induced spin-orbit coupling parameters, which are in the meV and hundreds of μ eV range, respectively, for experimentally relevant distances. The Dirac spectrum of graphene also exhibits a proximity orbital gap, of about 20 meV. Furthermore, we find a band inversion within the graphene states accompanied by a reordering of spin and pseudospin states, when graphene is pressed towards copper.

Combined Molecular and Spin Dynamics Simulation of Lattice Vacancies in BCC Iron

NASA Astrophysics Data System (ADS)

Mudrick, Mark; Perera, Dilina; Eisenbach, Markus; Landau, David P.

Using an atomistic model that treats translational and spin degrees of freedom equally, combined molecular and spin dynamics simulations have been performed to study dynamic properties of BCC iron at varying levels of defect impurity. Atomic interactions are described by an empirical many-body potential, and spin interactions with a Heisenberg-like Hamiltonian with a coordinate dependent exchange interaction. Equations of motion are solved numerically using the second-order Suzuki-Trotter decomposition for the time evolution operator. We analyze the spatial and temporal correlation functions for atomic displacements and magnetic order to obtain the effect of vacancy defects on the phonon and magnon excitations. We show that vacancy clusters in the material cause splitting of the characteristic transverse spin-wave excitations, indicating the production of additional excitation modes. Additionally, we investigate the coupling of the atomic and magnetic modes. These modes become more distinct with increasing vacancy cluster size. This material is based upon work supported by the U.S. Department of Energy Office of Science Graduate Student Research (SCGSR) program.

Low energy spin dynamics of rare-earth orthoferrites YFeO3 and LaFeO3

NASA Astrophysics Data System (ADS)

Park, Kisoo; Sim, Hasung; Leiner, Jonathan; Yoshida, Yoshiyuki; Eisaki, Hiroshi; Yano, Shinichiro; Gardner, Jason; Park, Je-Geun

YFeO3 and LaFeO3\\ are members of the rare-earth orthoferrites (RFeO3) family with Pbnm space group. With the strong superexchange interaction between Fe3 + ions, both compounds exhibit the room temperature antiferromagnetic order (TN >600 K) with a slight spin canting. Here we report low-energy magnetic excitation of YFeO3 and LaFeO3 using inelastic neutron scattering measurements, showing evidence of magnon mode splitting and a spin anisotropy gap at the zone center. Spin wave calculations with the spin Hamiltonian including both Dzyaloshinsky-Moriya interaction and single-ion anisotropy accounts for the observed features well. Our results offer insight into the underlying physics of other RFeO3\\ with magnetic rare-earth ions or related Fe3+-based multiferroic perovskites such as BiFeO3. The work at the IBS CCES (South Korea) was supported by the research program of the Institute for Basic Science (IBS-R009-G1).

A 2D Array of 100's of Ions for Quantum Simulation and Many-Body Physics in a Penning Trap

NASA Astrophysics Data System (ADS)

Bohnet, Justin; Sawyer, Brian; Britton, Joseph; Bollinger, John

2015-05-01

Quantum simulations promise to reveal new materials and phenomena for experimental study, but few systems have demonstrated the capability to control ensembles in which quantum effects cannot be directly computed. One possible platform for intractable quantum simulations may be a system of 100's of 9Be+ ions in a Penning trap, where the valence electron spins are coupled with an effective Ising interaction in a 2D geometry. Here we report on results from a new Penning trap designed for 2D quantum simulations. We characterize the ion crystal stability and describe progress towards bench-marking quantum effects of the spin-spin coupling using a spin-squeezing witness. We also report on the successful photodissociation of BeH+ contaminant molecular ions that impede the use of such crystals for quantum simulation. This work lays the foundation for future experiments such as the observation of spin dynamics under the quantum Ising Hamiltonian with a transverse field. Supported by a NIST-NRC Research Associateship.

Relativistic ponderomotive Hamiltonian of a Dirac particle in a vacuum laser field

DOE PAGES

Ruiz, D. E.; Ellison, C. L.; Dodin, I. Y.

2015-12-16

Here, we report a point-particle ponderomotive model of a Dirac electron oscillating in a high-frequency field. Starting from the Dirac Lagrangian density, we derive a reduced phase-space Lagrangian that describes the relativistic time-averaged dynamics of such a particle in a geometrical-optics laser pulse propagating in vacuum. The pulse is allowed to have an arbitrarily large amplitude provided that radiation damping and pair production are negligible. The model captures the Bargmann-Michel-Telegdi (BMT) spin dynamics, the Stern-Gerlach spin-orbital coupling, the conventional ponderomotive forces, and the interaction with large-scale background fields (if any). Agreement with the BMT spin precession equation is shown numerically.more » The commonly known theory in which ponderomotive effects are incorporated in the particle effective mass is reproduced as a special case when the spin-orbital coupling is negligible. This model could be useful for studying laser-plasma interactions in relativistic spin-1/2 plasmas.« less

Spin correlations and spin-wave excitations in Dirac-Weyl semimetals

NASA Astrophysics Data System (ADS)

Araki, Yasufumi; Nomura, Kentaro

We study correlations among magnetic dopants in three-dimensional Dirac and Weyl semimetals. Effective field theory for localized magnetic moments is derived by integrating out the itinerant electron degrees of freedom. We find that spin correlation in the spatial direction parallel to local magnetization is more rigid than that in the perpendicular direction, reflecting spin-momentum locking nature of the Dirac Hamiltonian. Such an anisotropy becomes stronger for Fermi level close to the Dirac points, due to Van Vleck paramagnetism triggered by spin-orbit coupling. One can expect topologically nontrivial spin textures under this anisotropy, such as a hedgehog around a single point, or a radial vortex around an axis, as well as a uniform ferromagnetic order. We further investigate the characteristics of spin waves in the ferromagnetic state. Spin-wave dispersion also shows a spatial anisotropy, which is less dispersed in the direction transverse to the magnetization than that in the longitudinal direction. The spin-wave dispersion anisotropy can be traced back to the rigidity and flexibility of spin correlations discussed above. This work was supported by Grant-in-Aid for Scientific Research (Grants No.15H05854, No.26107505, and No.26400308) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan.

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory.

PubMed

Gaggioli, Carlo Alberto; Belpassi, Leonardo; Tarantelli, Francesco; Harvey, Jeremy N; Belanzoni, Paola

2018-04-06

A spin-forbidden chemical reaction involves a change in the total electronic spin state from reactants to products. The mechanistic study is challenging because such a reaction does not occur on a single diabatic potential energy surface (PES), but rather on two (or multiple) spin diabatic PESs. One possible approach is to calculate the so-called "minimum energy crossing point" (MECP) between the diabatic PESs, which however is not a stationary point. Inclusion of spin-orbit coupling between spin states (SOC approach) allows the reaction to occur on a single adiabatic PES, in which a transition state (TS SOC) as well as activation free energy can be calculated. This Concept article summarizes a previously published application in which, for the first time, the SOC effects, using spin-orbit ZORA Hamiltonian within density functional theory (DFT) framework, are included and account for the mechanism of a spin-forbidden reaction in gold chemistry. The merits of the MECP and TS SOC approaches and the accuracy of the results are compared, considering both our recent calculations on molecular oxygen addition to gold(I)-hydride complexes and new calculations for the prototype spin-forbidden N 2 O and N 2 Se dissociation reactions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Low-energy Model for Strongly Correlated Oxides

NASA Astrophysics Data System (ADS)

Liu, Shiu

We provide a detailed derivation of the low-energy model for site-diluted strongly correlated oxides, an example being Zn-diluted La2CuO 4, in the limit of low doping together with a study of the ground-state properties of that model. The generally complicated Hamiltonian on the energy scale of the most relevant atomic orbitals is systematically downfolded to an effective model containing only spin-spin interactions using several techniques. In our study, beginning with the site-diluted three-band Hubbard model for La2ZnxCu(1- x)O4, we first determine the hybridized electronic states of CuO4 and ZnO4 plaquettes within the CuO2 planes utilizing Wannier-orthogonalization of oxygen orbitals and cell-perturbation of the Hamiltonian of each plaquett. Qualitatively, we find that the hybridization of zinc and oxygen orbitals can result in an impurity state with the energy epsilon, which is lower than the effective Hubbard gap U. Then we apply canonical transformation in the limit of the effective hopping integral t << epsilon, U, to obtain the low-energy, spin-only Hamiltonian, which includes terms of the order t2/U, t4/epsilon3, and t 4/Uepsilon2. In other words, besides the usual diluted nearest-neighbor superexchange J-terms of order t2/U, the low-energy model contains impurity-mediated, further-neighbor frustrating interactions among the Cu spins surrounding Zn-sites in an otherwise unfrustrated antiferromagnetic background. These terms, denoted as J'Zn and J''Zn , are of order t4/epsilon3 and can be substantial when epsilon ˜ U/2, the latter value corresponding to the realistic CuO2 parameters. The other further-neighbor Cu spin interactions are of order t 4/U3, which are neglected in both pure and diluted systems, because they are much lesser than J'Zn and J''Zn and independent of impurity concentration. In order to verify this spin-only model, we subsequently apply the T-matrix approach to study the effect of impurities on the antiferromagnetic order parameter. Previous theoretical T-matrix and quantum Monte Carlo (QMC) studies, which include only the dilution effect of impurities, show a large discrepancy with experimental neutron scattering and nuclear quadrupole resonance (NQR) data in the doping dependence of the staggered magnetization at low doping. We demonstrate that this discrepancy is eliminated by including zinc orbitals in the three-band Hubbard model and by including impurity-induced frustrations into the effective spin model with realistic CuO2 parameters. Recent experimental study shows a significantly stronger suppression of spin stiffness in the case of Zn-doped La2CuO4 compared to the Mg-doped case and thus gives a strong support to our theory. Different site-diluting dopants with different electron configurations affect the magnetism of the whole system differently. We argue that the available impurity orbitals are crucial in deriving theoretical models for the site-diluted systems and the proposed impurity-induced frustrations should be important in other strongly correlated oxides and charge-transfer insulators.

Spin orientations of the spin-half Ir{sup 4+} ions in Sr{sub 3}NiIrO{sub 6}, Sr{sub 2}IrO{sub 4}, and Na{sub 2}IrO{sub 3}: Density functional, perturbation theory, and Madelung potential analyses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gordon, Elijah E.; Whangbo, Myung-Hwan, E-mail: mike-whangbo@ncsu.edu; Xiang, Hongjun

2016-03-21

The spins of the low-spin Ir{sup 4+} (S = 1/2, d{sup 5}) ions at the octahedral sites of the oxides Sr{sub 3}NiIrO{sub 6}, Sr{sub 2}IrO{sub 4}, and Na{sub 2}IrO{sub 3} exhibit preferred orientations with respect to their IrO{sub 6} octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4} are correctly predicted by DFT calculations,more » and are accounted for by the perturbation theory analysis. As for the spin orientation of Na{sub 2}IrO{sub 3}, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir{sup 4+} spin orientation of Na{sub 2}IrO{sub 3} should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir{sup 4+} ions are taken into consideration. There are indications implying that the 5d electrons of Na{sub 2}IrO{sub 3} are less strongly localized compared with those of Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4}. This implication was confirmed by showing that the Madelung potentials of the Ir{sup 4+} ions are less negative in Na{sub 2}IrO{sub 3} than in Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4}. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir{sup 4+} is not as strong as has been assumed.« less

Is the ground state of 5d4 double-perovskite Iridate Ba2YIrO6 magnetic or nonmagnetic?

NASA Astrophysics Data System (ADS)

Gong, Hoshin; Kim, Kyoo; Kim, Beom Hyun; Kim, Bongjae; Kim, Junwon; Min, B. I.

2018-05-01

We have investigated electronic structures and magnetic properties of double perovskite Iridate Ba2YIrO6 with 5d4 configuration, employing the exact diagonalization method for multi-site clusters. We have considered a many-body Hamiltonian for all d states (eg and t2g) including all relevant physical parameters such as the Coulomb correlation, spin-orbit coupling, crystal-field effect, and Hund coupling. We have found that the ground state of Ba2YIrO6 is nonmagnetic and that the Hund coupling plays an important role in the magnetic properties of the 5d4 systems, unlike the well-studied 5d5 systems.

Dipolar and spinor bosonic systems

NASA Astrophysics Data System (ADS)

Yukalov, V. I.

2018-05-01

The main properties and methods of describing dipolar and spinor atomic systems, composed of bosonic atoms or molecules, are reviewed. The general approach for the correct treatment of Bose-condensed atomic systems with nonlocal interaction potentials is explained. The approach is applied to Bose-condensed systems with dipolar interaction potentials. The properties of systems with spinor interaction potentials are described. Trapped atoms and atoms in optical lattices are considered. Effective spin Hamiltonians for atoms in optical lattices are derived. The possibility of spintronics with cold atom is emphasized. The present review differs from the previous review articles by concentrating on a thorough presentation of basic theoretical points, helping the reader to better follow mathematical details and to make clearer physical conclusions.

Practical Entanglement Estimation for Spin-System Quantum Simulators.

PubMed

Marty, O; Cramer, M; Plenio, M B

2016-03-11

We present practical methods to measure entanglement for quantum simulators that can be realized with trapped ions, cold atoms, and superconducting qubits. Focusing on long- and short-range Ising-type Hamiltonians, we introduce schemes that are applicable under realistic experimental conditions including mixedness due to, e.g., noise or temperature. In particular, we identify a single observable whose expectation value serves as a lower bound to entanglement and that may be obtained by a simple quantum circuit. As such circuits are not (yet) available for every platform, we investigate the performance of routinely measured observables as quantitative entanglement witnesses. Possible applications include experimental studies of entanglement scaling in critical systems and the reliable benchmarking of quantum simulators.

Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems.

PubMed

Van Yperen-De Deyne, A; Pauwels, E; Van Speybroeck, V; Waroquier, M

2012-08-14

In this paper an overview is presented of several approximations within Density Functional Theory (DFT) to calculate g-tensors in transition metal containing systems and a new accurate description of the spin-other-orbit contribution for high spin systems is suggested. Various implementations in a broad variety of software packages (ORCA, ADF, Gaussian, CP2K, GIPAW and BAND) are critically assessed on various aspects including (i) non-relativistic versus relativistic Hamiltonians, (ii) spin-orbit coupling contributions and (iii) the gauge. Particular attention is given to the level of accuracy that can be achieved for codes that allow g-tensor calculations under periodic boundary conditions, as these are ideally suited to efficiently describe extended condensed-phase systems containing transition metals. In periodic codes like CP2K and GIPAW, the g-tensor calculation schemes currently suffer from an incorrect treatment of the exchange spin-orbit interaction and a deficient description of the spin-other-orbit term. In this paper a protocol is proposed, making the predictions of the exchange part to the g-tensor shift more plausible. Focus is also put on the influence of the spin-other-orbit interaction which becomes of higher importance for high-spin systems. In a revisited derivation of the various terms arising from the two-electron spin-orbit and spin-other-orbit interaction (SOO), new insight has been obtained revealing amongst other issues new terms for the SOO contribution. The periodic CP2K code has been adapted in view of this new development. One of the objectives of this study is indeed a serious enhancement of the performance of periodic codes in predicting g-tensors in transition metal containing systems at the same level of accuracy as the most advanced but time consuming spin-orbit mean-field approach. The methods are first applied on rhodium carbide but afterwards extended to a broad test set of molecules containing transition metals from the fourth, fifth and sixth row of the periodic table. The set contains doublets as well as high-spin molecules.

Vindication of Yb2Ti2O7 as a model exchange quantum spin ice.

PubMed

Applegate, R; Hayre, N R; Singh, R R P; Lin, T; Day, A G R; Gingras, M J P

2012-08-31

We use numerical linked-cluster expansions to compute the specific heat C(T) and entropy S(T) of a quantum spin ice Hamiltonian for Yb2Ti2O7 using anisotropic exchange interactions, recently determined from inelastic neutron scattering measurements, and find good agreement with experimental calorimetric data. This vindicates Yb2Ti2O7 as a model quantum spin ice. We find that in the perturbative weak quantum regime, such a system has a ferrimagnetic ordered ground state, with two peaks in C(T): a Schottky anomaly signaling the paramagnetic to spin ice crossover, followed at a lower temperature by a sharp peak accompanying a first-order phase transition to the ordered state. We suggest that the two C(T) features observed in Yb2Ti2O7 are associated with the same physics. Spin excitations in this regime consist of weakly confined spinon-antispinon pairs. We anticipate that the conventional ground state with exotic quantum dynamics will prove a prevalent characteristic of many real quantum spin ice materials.

Electron spin resonance identification di-carbon-related centers in irradiated silicon

NASA Astrophysics Data System (ADS)

Hayashi, S.; Saito, H.; Itoh, K. M.; Vlasenko, M. P.; Vlasenko, L. S.

2018-04-01

A previously unreported electron spin resonance (ESR) spectrum was found in γ-ray irradiated silicon by the detection of the change in microwave photoconductivity arising from spin-dependent recombination (SDR). In the specially prepared silicon crystals doped by 13C isotope, a well resolved hyperfine structure of SDR-ESR lines due to the interaction between electrons and two equivalent carbon atoms having nuclear spin I = 1/2 was observed. The Si-KU4 spectrum is described by spin Hamiltonian for spin S = 1 and of g and D tensors of orthorhombic symmetry with principal values g1 = 2.008, g2 = 2.002, and g3 =2.007; and D1 = ± 103 MHz, D2 = ∓170 MHz, and D3 = ± 67 MHz where axes 1, 2, and 3 are parallel to the [1 1 ¯ 0 ], [110], and [001] crystal axes, respectively. The hyperfine splitting arising from 13C nuclei is about 0.35 mT. A possible microstructure of the detect leading to the Si-KU4 spectrum is discussed.

The Kubo-Greenwood spin-dependent electrical conductivity of 2D transition-metal dichalcogenides and group-IV materials: A Green's function study

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Yarmohammadi, Mohsen

2018-04-01

The spin-dependent electrical conductivity of counterparts of graphene, transition-metal dichalcogenides (TMDs) and group-IV nanosheets, have investigated by a magnetic exchange field (MEF)-induction to gain the electronic transport properties of charge carriers. We have implemented a k.p Hamiltonian model through the Kubo-Greenwood formalism in order to address the dynamical behavior of correlated Dirac fermions. Tuning the MEF enables one to control the effective mass of carriers in group-IV and TMDs, differently. We have found the Dirac-like points in a new quantum anomalous Hall (QAH) state at strong MEFs for both structures. For both cases, a broad peak in electrical conductivity originated from the scattering rate and entropy is observed. Spin degeneracy at some critical MEFs is another remarkable point. We have found that in the limit of zero or uniform MEFs with respect to the spin-orbit interaction, the large resulting electrical conductivity depends on the spin sub-bands in group-IV and MLDs. Featuring spin-dependent electronic transport properties, one can provide a new scenario for future possible applications.

Phonon mediated quantum spin simulator made from a two-dimensional Wigner crystal in Penning traps

NASA Astrophysics Data System (ADS)

Wang, Joseph; Keith, Adam; Freericks, J. K.

2013-03-01

Motivated by recent advances in quantum simulations in a Penning trap, we give a theoretical description for the use of two-dimensional cold ions in a rotating trap as a quantum emulator. The collective axial phonon modes and planar modes are studied in detail, including all effects of the rotating frame. We show the character of the phonon modes and spectrum, which is crucial for engineering exotic spin interactions. In the presence of laser-ion coupling with these coherent phonon excitations, we show theoretically how the spin-spin Hamiltonian can be generated. Specifically, we notice certain parameter regimes in which the level of frustration between spins can be engineered by the coupling to the planar modes. This may be relevant to the quantum simulation of spin-glass physics or other disordered problems. This work was supported under ARO grant number W911NF0710576 with funds from the DARPA OLE Program. J. K. F. also acknowledges the McDevitt bequest at Georgetown University. A. C. K. also acknowledges support of the National Science Foundation under grant

Dynamical Jahn-Teller effect of fullerene anions

NASA Astrophysics Data System (ADS)

Liu, Dan; Iwahara, Naoya; Chibotaru, Liviu F.

2018-03-01

The dynamical Jahn-Teller effect of C60n - anions (n =1 -5) is studied using the numerical diagonalization of the linear pn⊗8 d Jahn-Teller Hamiltonian with the currently established coupling parameters. It is found that in all anions the Jahn-Teller effect stabilizes the low-spin states, resulting in the violation of Hund's rule. The energy gain due to the Jahn-Teller dynamics is found to be comparable to the static Jahn-Teller stabilization. The Jahn-Teller dynamics influences the thermodynamic properties via strong variation of the density of vibronic states with energy. Thus the large vibronic entropy in the low-spin states enhances the effective spin gap of C603 - quenching the spin crossover. From the calculations of the effective spin gap as a function of the Hund's rule coupling, we found that the latter should amount 40 ±5 meV in order to cope with the violation of Hund's rule and to reproduce the large spin gap. With the obtained numerical solutions, the matrix elements of electronic operators for the low-lying vibronic levels and the vibronic reduction factors are calculated for all anions.

Symmetry-protected topological phases of one-dimensional interacting fermions with spin-charge separation

NASA Astrophysics Data System (ADS)

Montorsi, Arianna; Dolcini, Fabrizio; Iotti, Rita C.; Rossi, Fausto

2017-06-01

The low energy behavior of a huge variety of one-dimensional interacting spinful fermionic systems exhibits spin-charge separation, described in the continuum limit by two sine-Gordon models decoupled in the charge and spin channels. Interaction is known to induce, besides the gapless Luttinger liquid phase, eight possible gapped phases, among which are the Mott, Haldane, charge-/spin-density, and bond-ordered wave insulators, and the Luther Emery liquid. Here we prove that some of these physically distinct phases have nontrivial topological properties, notably the presence of degenerate protected edge modes with fractionalized charge/spin. Moreover, we show that the eight gapped phases are in one-to-one correspondence with the symmetry-protected topological (SPT) phases classified by group cohomology theory in the presence of particle-hole symmetry P. The latter result is also exploited to characterize SPT phases by measurable nonlocal order parameters which follow the system evolution to the quantum phase transition. The implications on the appearance of exotic orders in the class of microscopic Hubbard Hamiltonians, possibly without P symmetry at higher energies, are discussed.

Spin transport in normal metal/insulator/topological insulator coupled to ferromagnetic insulator structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kondo, Kenji, E-mail: kkondo@es.hokudai.ac.jp

In this study, we investigate the spin transport in normal metal (NM)/insulator (I)/topological insulator (TI) coupled to ferromagnetic insulator (FI) structures. In particular, we focus on the barrier thickness dependence of the spin transport inside the bulk gap of the TI with FI. The TI with FI is described by two-dimensional (2D) Dirac Hamiltonian. The energy profile of the insulator is assumed to be a square with barrier height V and thickness d along the transport-direction. This structure behaves as a tunnel device for 2D Dirac electrons. The calculation is performed for the spin conductance with changing the barrier thicknessmore » and the components of magnetization of FI layer. It is found that the spin conductance decreases with increasing the barrier thickness. Also, the spin conductance is strongly dependent on the polar angle θ, which is defined as the angle between the axis normal to the FI and the magnetization of FI layer. These results indicate that the structures are promising candidates for novel tunneling magnetoresistance devices.« less

Proton assisted recoupling and protein structure determination

NASA Astrophysics Data System (ADS)

de Paëpe, Gaël; Lewandowski, Józef R.; Loquet, Antoine; Böckmann, Anja; Griffin, Robert G.

2008-12-01

We introduce a homonuclear version of third spin assisted recoupling, a second-order mechanism that can be used for polarization transfer between 13C or 15N spins in magic angle spinning (MAS) NMR experiments, particularly at high spinning frequencies employed in contemporary high field MAS experiments. The resulting sequence, which we refer to as proton assisted recoupling (PAR), relies on a cross-term between 1H-13C (or 1H-15N) couplings to mediate zero quantum 13C-13C (or 15N-15N recoupling). In particular, using average Hamiltonian theory we derive an effective Hamiltonian for PAR and show that the transfer is mediated by trilinear terms of the form C1+/-C2-/+HZ for 13C-13C recoupling experiments (or N1+/-N2-/+HZ for 15N-15N). We use analytical and numerical simulations to explain the structure of the PAR optimization maps and to delineate the PAR matching conditions. We also detail the PAR polarization transfer dependence with respect to the local molecular geometry and explain the observed reduction in dipolar truncation. Finally, we demonstrate the utility of PAR in structural studies of proteins with 13C-13C spectra of uniformly 13C, 15N labeled microcrystalline Crh, a 85 amino acid model protein that forms a domain swapped dimer (MW=2×10.4 kDa). The spectra, which were acquired at high MAS frequencies (ωr2π>20 kHz) and magnetic fields (750-900 MHz 1H frequencies) using moderate rf fields, exhibit numerous cross peaks corresponding to long (up to 6-7 A˚) 13C-13C distances which are particularly useful in protein structure determination. Using results from PAR spectra we calculate the structure of the Crh protein.

Periodically driven ergodic and many-body localized quantum systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ponte, Pedro; Department of Physics and Astronomy, University of Waterloo, ON N2L 3G1; Chandran, Anushya

2015-02-15

We study dynamics of isolated quantum many-body systems whose Hamiltonian is switched between two different operators periodically in time. The eigenvalue problem of the associated Floquet operator maps onto an effective hopping problem. Using the effective model, we establish conditions on the spectral properties of the two Hamiltonians for the system to localize in energy space. We find that ergodic systems always delocalize in energy space and heat up to infinite temperature, for both local and global driving. In contrast, many-body localized systems with quenched disorder remain localized at finite energy. We support our conclusions by numerical simulations of disorderedmore » spin chains. We argue that our results hold for general driving protocols, and discuss their experimental implications.« less

Locality of Temperature

NASA Astrophysics Data System (ADS)

Kliesch, M.; Gogolin, C.; Kastoryano, M. J.; Riera, A.; Eisert, J.

2014-07-01

This work is concerned with thermal quantum states of Hamiltonians on spin- and fermionic-lattice systems with short-range interactions. We provide results leading to a local definition of temperature, thereby extending the notion of "intensivity of temperature" to interacting quantum models. More precisely, we derive a perturbation formula for thermal states. The influence of the perturbation is exactly given in terms of a generalized covariance. For this covariance, we prove exponential clustering of correlations above a universal critical temperature that upper bounds physical critical temperatures such as the Curie temperature. As a corollary, we obtain that above the critical temperature, thermal states are stable against distant Hamiltonian perturbations. Moreover, our results imply that above the critical temperature, local expectation values can be approximated efficiently in the error and the system size.

Towards Quantum Simulation with Circular Rydberg Atoms

NASA Astrophysics Data System (ADS)

Nguyen, T. L.; Raimond, J. M.; Sayrin, C.; Cortiñas, R.; Cantat-Moltrecht, T.; Assemat, F.; Dotsenko, I.; Gleyzes, S.; Haroche, S.; Roux, G.; Jolicoeur, Th.; Brune, M.

2018-01-01

The main objective of quantum simulation is an in-depth understanding of many-body physics, which is important for fundamental issues (quantum phase transitions, transport, …) and for the development of innovative materials. Analytic approaches to many-body systems are limited, and the huge size of their Hilbert space makes numerical simulations on classical computers intractable. A quantum simulator avoids these limitations by transcribing the system of interest into another, with the same dynamics but with interaction parameters under control and with experimental access to all relevant observables. Quantum simulation of spin systems is being explored with trapped ions, neutral atoms, and superconducting devices. We propose here a new paradigm for quantum simulation of spin-1 /2 arrays, providing unprecedented flexibility and allowing one to explore domains beyond the reach of other platforms. It is based on laser-trapped circular Rydberg atoms. Their long intrinsic lifetimes, combined with the inhibition of their microwave spontaneous emission and their low sensitivity to collisions and photoionization, make trapping lifetimes in the minute range realistic with state-of-the-art techniques. Ultracold defect-free circular atom chains can be prepared by a variant of the evaporative cooling method. This method also leads to the detection of arbitrary spin observables with single-site resolution. The proposed simulator realizes an X X Z spin-1 /2 Hamiltonian with nearest-neighbor couplings ranging from a few to tens of kilohertz. All the model parameters can be dynamically tuned at will, making a large range of simulations accessible. The system evolution can be followed over times in the range of seconds, long enough to be relevant for ground-state adiabatic preparation and for the study of thermalization, disorder, or Floquet time crystals. The proposed platform already presents unrivaled features for quantum simulation of regular spin chains. We discuss extensions towards more general quantum simulations of interacting spin systems with full control on individual interactions.

High-Nuclearity Magnetic Clusters: Generalized Spin Hamiltonian and Its Use for the Calculation of the Energy Levels, Bulk Magnetic Properties, and Inelastic Neutron Scattering Spectra.

PubMed

Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Tsukerblat, B. S.

1999-12-27

A general solution of the exchange problem in the high-nuclearity spin clusters (HNSC) containing arbitrary number of exchange-coupled centers and topology is developed. All constituent magnetic centers are supposed to possess well-isolated orbitally non-degenerate ground states so that the isotropic Heisenberg-Dirac-Van Vleck (HDVV) term is the leading part of the exchange spin Hamiltonian. Along with the HDVV term, we consider higher-order isotropic exchange terms (biquadratic exchange), as well as the anisotropic terms (anisotropic and antisymmetric exchange interactions and local single-ion anisotropies). All these terms are expressed as irreducible tensor operators (ITO). This allows us to take full advantage of the spin symmetry of the system. At the same time, we have also benefitted by taking into account the point group symmetry of the cluster, which allows us to work with symmetrized spin functions. This results in an additional reduction of the matrices to diagonalize. The approach developed here is accompanied by an efficient computational procedure that allows us to calculate the bulk magnetic properties (magnetic susceptibility, magnetization, and magnetic specific heat) as well as the spectroscopic properties of HNSC. Special attention is paid to calculate the magnetic excitations observed by inelastic neutron scattering (INS), their intensities, and their Q and temperature dependencies. This spectroscopic technique provides direct access to the energies and wave functions of the different spin states of the cluster; thus, it can be applied to spin clusters in order to obtain deep and detailed information on the nature of the magnetic exchange phenomenon. The general expression for the INS cross-section of spin clusters interacting by all kinds of exchange interactions, including also the single-ion zero-field splitting term, is derived for the first time. A closed-form expression is also derived for the particular case in which only the isotropic exchange interactions are involved. Finally this approach has been used to model the magnetic properties as well as the INS spectra of the polyoxometalate anion [Ni(9)(OH)(3)(H(2)O)(6)(HPO(4))(2)(PW(9)O(34))(3)](16)(-), which contains a central magnetic cluster formed by nine exchange-coupled Ni(II) ions surrounded by diamagnetic phosphotungstate ligands (PW(9)O(34))(9)(-).

A new look at the Y tetraquarks and Ω _c baryons in the diquark model

NASA Astrophysics Data System (ADS)

Ali, Ahmed; Maiani, Luciano; Borisov, Anatoly V.; Ahmed, Ishtiaq; Aslam, M. Jamil; Parkhomenko, Alexander Ya.; Polosa, Antonio D.; Rehman, Abdur

2018-01-01

We analyze the hidden charm P-wave tetraquarks in the diquark model, using an effective Hamiltonian incorporating the dominant spin-spin, spin-orbit and tensor interactions. We compare with other P-wave systems such as P-wave charmonia and the newly discovered Ω _c baryons, analysed recently in this framework. Given the uncertain experimental situation on the Y states, we allow for different spectra and discuss the related parameters in the diquark model. In addition to the presently observed ones, we expect many more states in the supermultiplet of L=1 diquarkonia, whose J^{PC} quantum numbers and masses are worked out, using the parameters from the currently preferred Y-states pattern. The existence of these new resonances would be a decisive footprint of the underlying diquark dynamics.

ADRF experiments using near n.pi pulse strings. [Adiabatic Demagnetization due to Radio Frequency pulses

NASA Technical Reports Server (NTRS)

Rhim, W. K.; Burum, D. P.; Elleman, D. D.

1977-01-01

Adiabatic demagnetization (ADRF) can be achieved in a dipolar coupled nuclear spin system in solids by applying a string of short RF pulses and gradually modulating the pulse amplitudes or pulse angles. This letter reports an adiabatic inverse polarization effect in solids and a rotary spin echo phenomenon observed in liquids when the pulse angle is gradually changed across integral multiples of pi during a string of RF pulses. The RF pulse sequence used is illustrated along with the NMR signal from a CaF2 single crystal as observed between the RF pulses and the rotary spin echo signal observed in liquid C6F6 for n = 2. The observed effects are explained qualitatively on the basis of average Hamiltonian theory.

Angle-Dependent Microresonator ESR Characterization of Locally Doped Gd3 + :Al2O3

NASA Astrophysics Data System (ADS)

Wisby, I. S.; de Graaf, S. E.; Gwilliam, R.; Adamyan, A.; Kubatkin, S. E.; Meeson, P. J.; Tzalenchuk, A. Ya.; Lindström, T.

2016-08-01

Interfacing rare-earth-doped crystals with superconducting circuit architectures provides an attractive platform for quantum memory and transducer devices. Here, we present the detailed characterization of such a hybrid system: a locally implanted rare-earth Gd3 + in Al2O3 spin system coupled to a superconducting microresonator. We investigate the properties of the implanted spin system through angular-dependent microresonator electron spin resonance (micro-ESR) spectroscopy. We find, despite the high-energy near-surface implantation, the resulting micro-ESR spectra to be in excellent agreement with the modeled Hamiltonian, supporting the integration of dopant ions into their relevant lattice sites while maintaining crystalline symmetries. Furthermore, we observe clear contributions from individual microwave field components of our microresonator, emphasizing the need for controllable local implantation.

Statistical mechanics of the cluster Ising model

NASA Astrophysics Data System (ADS)

Smacchia, Pietro; Amico, Luigi; Facchi, Paolo; Fazio, Rosario; Florio, Giuseppe; Pascazio, Saverio; Vedral, Vlatko

2011-08-01

We study a Hamiltonian system describing a three-spin-1/2 clusterlike interaction competing with an Ising-like antiferromagnetic interaction. We compute free energy, spin-correlation functions, and entanglement both in the ground and in thermal states. The model undergoes a quantum phase transition between an Ising phase with a nonvanishing magnetization and a cluster phase characterized by a string order. Any two-spin entanglement is found to vanish in both quantum phases because of a nontrivial correlation pattern. Nevertheless, the residual multipartite entanglement is maximal in the cluster phase and dependent on the magnetization in the Ising phase. We study the block entropy at the critical point and calculate the central charge of the system, showing that the criticality of the system is beyond the Ising universality class.

Controllability of symmetric spin networks

NASA Astrophysics Data System (ADS)

Albertini, Francesca; D'Alessandro, Domenico

2018-05-01

We consider a network of n spin 1/2 systems which are pairwise interacting via Ising interaction and are controlled by the same electro-magnetic control field. Such a system presents symmetries since the Hamiltonian is unchanged if we permute two spins. This prevents full (operator) controllability, in that not every unitary evolution can be obtained. We prove however that controllability is verified if we restrict ourselves to unitary evolutions which preserve the above permutation invariance. For low dimensional cases, n = 2 and n = 3, we provide an analysis of the Lie group of available evolutions and give explicit control laws to transfer between two arbitrary permutation invariant states. This class of states includes highly entangled states such as Greenberger-Horne-Zeilinger (GHZ) states and W states, which are of interest in quantum information.

Unified one-band Hubbard model for magnetic and electronic spectra of the parent compounds of cuprate superconductors

NASA Astrophysics Data System (ADS)

Dalla Piazza, B.; Mourigal, M.; Guarise, M.; Berger, H.; Schmitt, T.; Zhou, K. J.; Grioni, M.; Rønnow, H. M.

2012-03-01

Using low-energy projection of the one-band t-t'-t'' Hubbard model we derive an effective spin Hamiltonian and its spin-wave expansion to order 1/S. We fit the spin-wave dispersion of several parent compounds to the high-temperature superconducting cuprates La2CuO4, Sr2CuO2Cl2, and Bi2Sr2YCu2O8. Our accurate quantitative determination of the one-band Hubbard model parameters allows prediction and comparison to experimental results. Among those we discuss the two-magnon Raman peak line shape, the K-edge resonant inelastic x-ray scattering 500-meV peak, and the high-energy kink in the angle-resolved photoemission spectroscopy quasiparticle dispersion, also known as the waterfall feature.

An Exactly Solvable Spin Chain Related to Hahn Polynomials

NASA Astrophysics Data System (ADS)

Stoilova, Neli I.; van der Jeugt, Joris

2011-03-01

We study a linear spin chain which was originally introduced by Shi et al. [Phys. Rev. A 71 (2005), 032309, 5 pages], for which the coupling strength contains a parameter α and depends on the parity of the chain site. Extending the model by a second parameter β, it is shown that the single fermion eigenstates of the Hamiltonian can be computed in explicit form. The components of these eigenvectors turn out to be Hahn polynomials with parameters (α,β) and (α+1,β-1). The construction of the eigenvectors relies on two new difference equations for Hahn polynomials. The explicit knowledge of the eigenstates leads to a closed form expression for the correlation function of the spin chain. We also discuss some aspects of a q-extension of this model.

Frustrated Magnetism in Low-Dimensional Lattices

NASA Astrophysics Data System (ADS)

Tovar, Mayra

2011-12-01

In this dissertation we present the results of a theoretical investigation of spin models on two-dimensional and quasi one-dimensional lattices, all unified under the concept of quantum frustrated antiferromagnetism, and all discussing various aspects of the antiferromagnetic Heisenberg model on the kagome lattice. In the Introduction (Chapter 1), we discuss at some length such concepts as frustration and superexchange, among others, which are of common relevance in the rest of the chapters. In Chapter 2, we study the effect of Dzyaloshinskii-Moriya (DM) interactions on the zero-temperature magnetic susceptibility of systems whose low energy can be described by short-range valence bond states. Our work shows that this treatment is consistent with the experimentally observed non-vanishing susceptibility---in the specified temperature limit---of the spin-1/2 kagome antiferromagnetic compound ZnCu3(OH)6Cl2, also known as herbertsmithite. Although the objective of this work is explaining the aforementioned characteristic of the experimental system, our methods are more general and we apply them to the checkerboard and Shastry-Sutherland lattices as well. In Chapter 3, we discuss our findings in the study of ghost-mediated domain wall interactions in the diamondback ladder. These domain walls are the the spin excitations---the kinks and the antikinks---separating the ground states along one chain of the ladder. While as individual entities an antikink is energy costly and a kink energy free, our study finds that both interact via the ghosts that they produce in the opposite side of the ladder from where they are located. Through the study of these ghosts, we find that domain walls proliferate in the system above a critical value of the system's coupling constants. It is this proliferation that makes their treatment as free, non-interacting particles impossible, so we study here their interactions both quantitatively and qualitatively, in a region where the latter are yet not very strong, namely below the critical point. Based on the calculated two-body interaction potential, domain walls interact attractively (repulsively) when separated at even (odd) distances, with a strength that decays as 1/sp, where s is their separation and p<1. We also consider higher-order interactions. In the last chapter, Chapter 4, we present our study of the spin-1 kagome Heisenberg antiferromagnet. Our approach is to first consider an SU(2)-symmetric parent Hamiltonian with known ground states on the S=1 kagome lattice, in which nearest-neighbor Heisenberg interactions are already present. We then enhance these interactions by an additional Heisenberg term added perturbatively in order to move the system closer to a pure Heisenberg antiferromagnet. The results of this enhancement is obtaining a description of the system in terms of an effective Hamiltonian, namely a transverse field Ising AF on the triangular lattice. Based on the particular values of this effective Hamiltonian, our system is found to be in the order-by-disorder phase.

Integrated Hamiltonian sampling: a simple and versatile method for free energy simulations and conformational sampling.

PubMed

Mori, Toshifumi; Hamers, Robert J; Pedersen, Joel A; Cui, Qiang

2014-07-17

Motivated by specific applications and the recent work of Gao and co-workers on integrated tempering sampling (ITS), we have developed a novel sampling approach referred to as integrated Hamiltonian sampling (IHS). IHS is straightforward to implement and complementary to existing methods for free energy simulation and enhanced configurational sampling. The method carries out sampling using an effective Hamiltonian constructed by integrating the Boltzmann distributions of a series of Hamiltonians. By judiciously selecting the weights of the different Hamiltonians, one achieves rapid transitions among the energy landscapes that underlie different Hamiltonians and therefore an efficient sampling of important regions of the conformational space. Along this line, IHS shares similar motivations as the enveloping distribution sampling (EDS) approach of van Gunsteren and co-workers, although the ways that distributions of different Hamiltonians are integrated are rather different in IHS and EDS. Specifically, we report efficient ways for determining the weights using a combination of histogram flattening and weighted histogram analysis approaches, which make it straightforward to include many end-state and intermediate Hamiltonians in IHS so as to enhance its flexibility. Using several relatively simple condensed phase examples, we illustrate the implementation and application of IHS as well as potential developments for the near future. The relation of IHS to several related sampling methods such as Hamiltonian replica exchange molecular dynamics and λ-dynamics is also briefly discussed.

A New Scheme of Integrability for (bi)Hamiltonian PDE

NASA Astrophysics Data System (ADS)

De Sole, Alberto; Kac, Victor G.; Valeri, Daniele

2016-10-01

We develop a new method for constructing integrable Hamiltonian hierarchies of Lax type equations, which combines the fractional powers technique of Gelfand and Dickey, and the classical Hamiltonian reduction technique of Drinfeld and Sokolov. The method is based on the notion of an Adler type matrix pseudodifferential operator and the notion of a generalized quasideterminant. We also introduce the notion of a dispersionless Adler type series, which is applied to the study of dispersionless Hamiltonian equations. Non-commutative Hamiltonian equations are discussed in this framework as well.

Magnetic Susceptibility and Quantum Oscillations in a Buckled Honeycomb Lattice

NASA Astrophysics Data System (ADS)

Tabert, Calvin; Carbotte, Jules; Nicol, Elisabeth

2015-03-01

We calculate the magnetic response of a low-buckled honeycomb lattice with intrinsic spin-orbit coupling which is described by the Kane-Mele Hamiltonian (a model which would describe the low-energy physics of a material like silicene). Included in the Hamiltonian, is a sublattice potential difference term which may be induced by a perpendicular electric field; this field can tune the system from a topological insulator (TI), through a valley-spin polarized metal, to a trivial band insulator (BI). In an external magnetic field, a distinct signature of the phase transition is seen in the derivative of the magnetization with respect to chemical potential; this gives the quantization of the Hall plateaus through the Streda relation. The results are compared with the zero-frequency conductivity obtained from the Kubo formula. The magnetic susceptibility also displays signatures of the different topological phases. We also explore the de-Haas van-Alphen effect. At the transition point between the TI and BI, magnetic oscillations exist for any value of chemical potential. Away from the critical point, the chemical potential must be larger than the minimum gap. For large chemical potential (or small but finite sublattice potential difference), there is a strong beating pattern.

VO2+ ions in zinc lead borate glasses studied by EPR and optical absorption techniques.

PubMed

Prakash, P Giri; Rao, J Lakshmana

2005-09-01

Electron paramagnetic resonance (EPR) and optical absorption spectra of vanadyl ions in zinc lead borate (ZnO-PbO-B2O3) glass system have been studied. EPR spectra of all the glass samples exhibit resonance signals characteristic of VO2+ ions. The values of spin-Hamiltonian parameters indicate that the VO2+ ions in zinc lead borate glasses were present in octahedral sites with tetragonal compression and belong to C4V symmetry. The spin-Hamiltonian parameters g and A are found to be independent of V2O5 content and temperature but changing with ZnO content. The decrease in Deltag( parallel)/Deltag( perpendicular) value with increase in ZnO content indicates that the symmetry around VO2+ ions is more octahedral. The decrease in intensity of EPR signal above 10 mol% of V2O5 is attributed to a fall in the ratio of the number of V4+ ions (N4) to the number of V5+ ions (N5). The number of spins (N) participating in resonance was calculated as a function of temperature for VO2+ doped zinc lead borate glass sample and the activation energy was calculated. From the EPR data, the paramagnetic susceptibility was calculated at various temperatures and the Curie constant was evaluated from the 1/chi-T graph. The optical absorption spectra show single absorption band due to VO2+ ions in tetragonally distorted octahedral sites.

Periodic driving control of Raman-induced spin-orbit coupling in Bose-Einstein condensates: The heating mechanisms

NASA Astrophysics Data System (ADS)

Gomez Llorente, J. M.; Plata, J.

2016-06-01

We focus on a technique recently implemented for controlling the magnitude of synthetic spin-orbit coupling (SOC) in ultracold atoms in the Raman-coupling scenario. This technique uses a periodic modulation of the Raman-coupling amplitude to tune the SOC. Specifically, it has been shown that the effect of a high-frequency sinusoidal modulation of the Raman-laser intensity can be incorporated into the undriven Hamiltonian via effective parameters, whose adiabatic variation can therefore be used to tune the SOC. Here, we characterize the heating mechanisms that can be relevant to this method. We identify the main mechanism responsible for the heating observed in the experiments as basically rooted in driving-induced transfer of population to excited states. Characteristics of that process determined by the harmonic trapping, the decay of the excited states, and the technique used for preparing the system are discussed. Additional heating, rooted in departures from adiabaticity in the variation of the effective parameters, is also described. Our analytical study provides some clues that may be useful in the design of strategies for curbing the effects of heating on the efficiency of the control methods.

Formalism for the solution of quadratic Hamiltonians with large cosine terms

NASA Astrophysics Data System (ADS)

Ganeshan, Sriram; Levin, Michael

2016-02-01

We consider quantum Hamiltonians of the form H =H0-U ∑jcos(Cj) , where H0 is a quadratic function of position and momentum variables {x1,p1,x2,p2,⋯} and the Cj's are linear in these variables. We allow H0 and Cj to be completely general with only two restrictions: we require that (1) the Cj's are linearly independent and (2) [Cj,Ck] is an integer multiple of 2 π i for all j ,k so that the different cosine terms commute with one another. Our main result is a recipe for solving these Hamiltonians and obtaining their exact low-energy spectrum in the limit U →∞ . This recipe involves constructing creation and annihilation operators and is similar in spirit to the procedure for diagonalizing quadratic Hamiltonians. In addition to our exact solution in the infinite U limit, we also discuss how to analyze these systems when U is large but finite. Our results are relevant to a number of different physical systems, but one of the most natural applications is to understanding the effects of electron scattering on quantum Hall edge modes. To demonstrate this application, we use our formalism to solve a toy model for a fractional quantum spin Hall edge with different types of impurities.

Orbital Selective Spin Excitations and their Impact on Superconductivity of LiFe 1 - x Co x As

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yu; Yin, Zhiping; Wang, Xiancheng

We use neutron scattering to study spin excitations in single crystals of LiFe 0.88Co 0.12As, which is located near the boundary of the superconducting phase of LiFe 1-xCo xAs and exhibits non- Fermi-liquid behavior indicative of a quantum critical point. By comparing spin excitations of LiFe 0.88Co 0.12As with a combined density functional theory (DFT) and dynamical mean field theory (DMFT) calculation, we conclude that wave-vector correlated low energy spin excitations are mostly from the dxy orbitals, while high-energy spin excitations arise from the dyz and dxz orbitals. Unlike most iron pnictides, the strong orbital selective spin excitations in LiFeAsmore » family cannot be described by anisotropic Heisenberg Hamiltonian. While the evolution of low-energy spin excitations of LiFe 1-xCo xAs are consistent with electron-hole Fermi surface nesting condition for the dxy orbital, the reduced superconductivity in LiFe 0.88Co 0.12As suggests that Fermi surface nesting conditions for the dyz and dxz orbitals are also important for superconductivity in iron pnictides.« less

Orbital Selective Spin Excitations and their Impact on Superconductivity of LiFe 1 - x Co x As

DOE PAGES

Li, Yu; Yin, Zhiping; Wang, Xiancheng; ...

2016-06-17

We use neutron scattering to study spin excitations in single crystals of LiFe 0.88Co 0.12As, which is located near the boundary of the superconducting phase of LiFe 1-xCo xAs and exhibits non- Fermi-liquid behavior indicative of a quantum critical point. By comparing spin excitations of LiFe 0.88Co 0.12As with a combined density functional theory (DFT) and dynamical mean field theory (DMFT) calculation, we conclude that wave-vector correlated low energy spin excitations are mostly from the dxy orbitals, while high-energy spin excitations arise from the dyz and dxz orbitals. Unlike most iron pnictides, the strong orbital selective spin excitations in LiFeAsmore » family cannot be described by anisotropic Heisenberg Hamiltonian. While the evolution of low-energy spin excitations of LiFe 1-xCo xAs are consistent with electron-hole Fermi surface nesting condition for the dxy orbital, the reduced superconductivity in LiFe 0.88Co 0.12As suggests that Fermi surface nesting conditions for the dyz and dxz orbitals are also important for superconductivity in iron pnictides.« less

Monte Carlo simulations of spin transport in a strained nanoscale InGaAs field effect transistor

NASA Astrophysics Data System (ADS)

Thorpe, B.; Kalna, K.; Langbein, F. C.; Schirmer, S.

2017-12-01

Spin-based logic devices could operate at a very high speed with a very low energy consumption and hold significant promise for quantum information processing and metrology. We develop a spintronic device simulator by combining an in-house developed, experimentally verified, ensemble self-consistent Monte Carlo device simulator with spin transport based on a Bloch equation model and a spin-orbit interaction Hamiltonian accounting for Dresselhaus and Rashba couplings. It is employed to simulate a spin field effect transistor operating under externally applied voltages on a gate and a drain. In particular, we simulate electron spin transport in a 25 nm gate length In0.7Ga0.3As metal-oxide-semiconductor field-effect transistor with a CMOS compatible architecture. We observe a non-uniform decay of the net magnetization between the source and the gate and a magnetization recovery effect due to spin refocusing induced by a high electric field between the gate and the drain. We demonstrate a coherent control of the polarization vector of the drain current via the source-drain and gate voltages, and show that the magnetization of the drain current can be increased twofold by the strain induced into the channel.

Spin- and valley-dependent electronic band structure and electronic heat capacity of ferromagnetic silicene in the presence of strain, exchange field and Rashba spin-orbit coupling

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Yarmohammadi, Mohsen; Kazzaz, Houshang Araghi

2017-10-01

We studied how the strain, induced exchange field and extrinsic Rashba spin-orbit coupling (RSOC) enhance the electronic band structure (EBS) and electronic heat capacity (EHC) of ferromagnetic silicene in presence of external electric field (EF) by using the Kane-Mele Hamiltonian, Dirac cone approximation and the Green's function approach. Particular attention is paid to investigate the EHC of spin-up and spin-down bands at Dirac K and K‧ points. We have varied the EF, strain, exchange field and RSOC to tune the energy of inter-band transitions and consequently EHC, leading to very promising features for future applications. Evaluation of EF exhibits three phases: Topological insulator (TI), valley-spin polarized metal (VSPM) and band insulator (BI) at given aforementioned parameters. As a new finding, we have found a quantum anomalous Hall phase in BI regime at strong RSOCs. Interestingly, the effective mass of carriers changes with strain, resulting in EHC behaviors. Here, exchange field has the same behavior with EF. Finally, we have confirmed the reported and expected symmetry results for both Dirac points and spins with the study of valley-dependent EHC.

Entangled spin chain

NASA Astrophysics Data System (ADS)

Salberger, Olof; Korepin, Vladimir

We introduce a new model of interacting spin 1/2. It describes interactions of three nearest neighbors. The Hamiltonian can be expressed in terms of Fredkin gates. The Fredkin gate (also known as the controlled swap gate) is a computational circuit suitable for reversible computing. Our construction generalizes the model presented by Peter Shor and Ramis Movassagh to half-integer spins. Our model can be solved by means of Catalan combinatorics in the form of random walks on the upper half plane of a square lattice (Dyck walks). Each Dyck path can be mapped on a wave function of spins. The ground state is an equally weighted superposition of Dyck walks (instead of Motzkin walks). We can also express it as a matrix product state. We further construct a model of interacting spins 3/2 and greater half-integer spins. The models with higher spins require coloring of Dyck walks. We construct a SU(k) symmetric model (where k is the number of colors). The leading term of the entanglement entropy is then proportional to the square root of the length of the lattice (like in the Shor-Movassagh model). The gap closes as a high power of the length of the lattice [5, 11].

Orbital Selective Spin Excitations and their Impact on Superconductivity of LiFe_{1-x}Co_{x}As.

PubMed

Li, Yu; Yin, Zhiping; Wang, Xiancheng; Tam, David W; Abernathy, D L; Podlesnyak, A; Zhang, Chenglin; Wang, Meng; Xing, Lingyi; Jin, Changqing; Haule, Kristjan; Kotliar, Gabriel; Maier, Thomas A; Dai, Pengcheng

2016-06-17

We use neutron scattering to study spin excitations in single crystals of LiFe_{0.88}Co_{0.12}As, which is located near the boundary of the superconducting phase of LiFe_{1-x}Co_{x}As and exhibits non-Fermi-liquid behavior indicative of a quantum critical point. By comparing spin excitations of LiFe_{0.88}Co_{0.12}As with a combined density functional theory and dynamical mean field theory calculation, we conclude that wave-vector correlated low energy spin excitations are mostly from the d_{xy} orbitals, while high-energy spin excitations arise from the d_{yz} and d_{xz} orbitals. Unlike most iron pnictides, the strong orbital selective spin excitations in the LiFeAs family cannot be described by an anisotropic Heisenberg Hamiltonian. While the evolution of low-energy spin excitations of LiFe_{1-x}Co_{x}As is consistent with the electron-hole Fermi surface nesting conditions for the d_{xy} orbital, the reduced superconductivity in LiFe_{0.88}Co_{0.12}As suggests that Fermi surface nesting conditions for the d_{yz} and d_{xz} orbitals are also important for superconductivity in iron pnictides.

Boson-mediated quantum spin simulators in transverse fields: X Y model and spin-boson entanglement

NASA Astrophysics Data System (ADS)

Wall, Michael L.; Safavi-Naini, Arghavan; Rey, Ana Maria

2017-01-01

The coupling of spins to long-wavelength bosonic modes is a prominent means to engineer long-range spin-spin interactions, and has been realized in a variety of platforms, such as atoms in optical cavities and trapped ions. To date, much of the experimental focus has been on the realization of long-range Ising models, but generalizations to other spin models are highly desirable. In this work, we explore a previously unappreciated connection between the realization of an X Y model by off-resonant driving of a single sideband of boson excitation (i.e., a single-beam Mølmer-Sørensen scheme) and a boson-mediated Ising simulator in the presence of a transverse field. In particular, we show that these two schemes have the same effective Hamiltonian in suitably defined rotating frames, and analyze the emergent effective X Y spin model through a truncated Magnus series and numerical simulations. In addition to X Y spin-spin interactions that can be nonperturbatively renormalized from the naive Ising spin-spin coupling constants, we find an effective transverse field that is dependent on the thermal energy of the bosons, as well as other spin-boson couplings that cause spin-boson entanglement not to vanish at any time. In the case of a boson-mediated Ising simulator with transverse field, we discuss the crossover from transverse field Ising-like to X Y -like spin behavior as a function of field strength.

Spin force and torque in non-relativistic Dirac oscillator on a sphere

NASA Astrophysics Data System (ADS)

Shikakhwa, M. S.

2018-03-01

The spin force operator on a non-relativistic Dirac oscillator (in the non-relativistic limit the Dirac oscillator is a spin one-half 3D harmonic oscillator with strong spin-orbit interaction) is derived using the Heisenberg equations of motion and is seen to be formally similar to the force by the electromagnetic field on a moving charged particle. When confined to a sphere of radius R, it is shown that the Hamiltonian of this non-relativistic oscillator can be expressed as a mere kinetic energy operator with an anomalous part. As a result, the power by the spin force and torque operators in this case are seen to vanish. The spin force operator on the sphere is calculated explicitly and its torque is shown to be equal to the rate of change of the kinetic orbital angular momentum operator, again with an anomalous part. This, along with the conservation of the total angular momentum, suggests that the spin force exerts a spin-dependent torque on the kinetic orbital angular momentum operator in order to conserve total angular momentum. The presence of an anomalous spin part in the kinetic orbital angular momentum operator gives rise to an oscillatory behavior similar to the Zitterbewegung. It is suggested that the underlying physics that gives rise to the spin force and the Zitterbewegung is one and the same in NRDO and in systems that manifest spin Hall effect.

An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.

PubMed

Datta, Dipayan; Mukherjee, Debashis

2009-07-28

In this paper, we present a comprehensive account of an explicitly spin-free compact state-universal multireference coupled cluster (CC) formalism for computing the state energies of simple open-shell systems, e.g., doublets and biradicals, where the target open-shell states can be described by a few configuration state functions spanning a model space. The cluster operators in this formalism are defined in terms of the spin-free unitary generators with respect to the common closed-shell component of all model functions (core) as vacuum. The spin-free cluster operators are either closed-shell-like n hole-n particle excitations (denoted by T(mu)) or involve excitations from the doubly occupied (nonvalence) orbitals to the singly occupied (valence) orbitals (denoted by S(e)(mu)). In addition, there are cluster operators with exchange spectator scatterings involving the valence orbitals (denoted by S(re)(mu)). We propose a new multireference cluster expansion ansatz for the wave operator with the above generally noncommuting cluster operators which essentially has the same physical content as the Jeziorski-Monkhorst ansatz with the commuting cluster operators defined in the spin-orbital basis. The T(mu) operators in our ansatz are taken to commute with all other operators, while the S(e)(mu) and S(re)(mu) operators are allowed to contract among themselves through the spectator valence orbitals. An important innovation of this ansatz is the choice of an appropriate automorphic factor accompanying each contracted composite of cluster operators in order to ensure that each distinct excitation generated by this composite appears only once in the wave operator. The resulting CC equations consist of two types of terms: a "direct" term and a "normalization" term containing the effective Hamiltonian operator. It is emphasized that the direct term is almost quartic in the cluster amplitudes, barring only a handful of terms and termination of the normalization term depends on the valence rank of the effective Hamiltonian operator and the excitation rank of the cluster operators at which the theory is truncated. Illustrative applications are presented by computing the state energies of neutral doublet radicals and doublet molecular cations and ionization energies of neutral molecules and comparing our results with the other open-shell CC theories, benchmark full CI results (when available) in the same basis, and the experimental results. Highly encouraging results show the efficacy of the method.

Exponentially more precise quantum simulation of fermions in the configuration interaction representation

NASA Astrophysics Data System (ADS)

Babbush, Ryan; Berry, Dominic W.; Sanders, Yuval R.; Kivlichan, Ian D.; Scherer, Artur; Wei, Annie Y.; Love, Peter J.; Aspuru-Guzik, Alán

2018-01-01

We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require \\widetilde{{ O }}(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires \\widetilde{{ O }}(η ) qubits, where η \\ll N is the number of electrons in the molecule of interest. We show that the gate count of our algorithm scales at most as \\widetilde{{ O }}({η }2{N}3t).

Phase transition between quantum and classical regimes for the escape rate of dimeric molecular nanomagnets in a staggered magnetic field

NASA Astrophysics Data System (ADS)

Owerre, S. A.; Paranjape, M. B.

2014-04-01

We study the phase transition of the escape rate of exchange-coupled dimer of single-molecule magnets which are coupled either ferromagnetically or antiferromagnetically in a staggered magnetic field and an easy z-axis anisotropy. The Hamiltonian for this system has been used to study dimeric molecular nanomagnet [Mn4]2 which is comprised of two single molecule magnets coupled antiferromagnetically. We generalize the method of mapping a single-molecule magnetic spin problem onto a quantum-mechanical particle to dimeric molecular nanomagnets. The problem is mapped to a single particle quantum-mechanical Hamiltonian in terms of the relative coordinate and a coordinate dependent reduced mass. It is shown that the presence of the external staggered magnetic field creates a phase boundary separating the first- from the second-order transition. With the set of parameters used by R. Tiron et al. (2003) [25] and S. Hill et al. (2003) [20] to fit experimental data for [Mn4]2 dimer we find that the critical temperature at the phase boundary is T0(c)=0.29K. Therefore, thermally activated transitions should occur for temperatures greater than T0(c).

Thermalization, Freeze-out, and Noise: Deciphering Experimental Quantum Annealers

NASA Astrophysics Data System (ADS)

Marshall, Jeffrey; Rieffel, Eleanor G.; Hen, Itay

2017-12-01

By contrasting the performance of two quantum annealers operating at different temperatures, we address recent questions related to the role of temperature in these devices and their function as "Boltzmann samplers." Using a method to reliably calculate the degeneracies of the energy levels of large-scale spin-glass instances, we are able to estimate the instance-dependent effective temperature from the output of annealing runs. Our results corroborate the "freeze-out" picture which posits two regimes, one in which the final state corresponds to a Boltzmann distribution of the final Hamiltonian with a well-defined "effective temperature" determined at a freeze-out point late in the annealing schedule, and another regime in which such a distribution is not necessarily expected. We find that the output distributions of the annealers do not, in general, correspond to a classical Boltzmann distribution for the final Hamiltonian. We also find that the effective temperatures at different programing cycles fluctuate greatly, with the effect worsening with problem size. We discuss the implications of our results for the design of future quantum annealers to act as more-effective Boltzmann samplers and for the programing of such annealers.

Type-I and type-II topological nodal superconductors with s -wave interaction

NASA Astrophysics Data System (ADS)

Huang, Beibing; Yang, Xiaosen; Xu, Ning; Gong, Ming

2018-01-01

Topological nodal superconductors with protected gapless points in momentum space are generally realized based on unconventional pairings. In this work we propose a minimal model to realize these topological nodal phases with only s -wave interaction. In our model the linear and quadratic spin-orbit couplings along the two orthogonal directions introduce anisotropic effective unconventional pairings in momentum space. This model may support different nodal superconducting phases characterized by either an integer winding number in BDI class or a Z2 index in D class at the particle-hole invariant axes. In the vicinity of the nodal points the effective Hamiltonian can be described by either type-I or type-II Dirac equations, and the Lifshitz transition from type-I nodal phases to type-II nodal phases can be driven by external in-plane magnetic fields. We show that these nodal phases are robust against weak impurities, which only slightly renormalizes the momentum-independent parameters in the impurity-averaged Hamiltonian, thus these phases are possible to be realized in experiments with real semi-Dirac materials. The smoking-gun evidences to verify these phases based on scanning tunneling spectroscopy method are also briefly discussed.

Hamiltonian approach to slip-stacking dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, S. Y.; Ng, K. Y.

Hamiltonian dynamics has been applied to study the slip-stacking dynamics. The canonical-perturbation method is employed to obtain the second-harmonic correction term in the slip-stacking Hamiltonian. The Hamiltonian approach provides a clear optimal method for choosing the slip-stacking parameter and improving stacking efficiency. The dynamics are applied specifically to the Fermilab Booster-Recycler complex. As a result, the dynamics can also be applied to other accelerator complexes.

Hamiltonian approach to slip-stacking dynamics

DOE PAGES

Lee, S. Y.; Ng, K. Y.

2017-06-29

Hamiltonian dynamics has been applied to study the slip-stacking dynamics. The canonical-perturbation method is employed to obtain the second-harmonic correction term in the slip-stacking Hamiltonian. The Hamiltonian approach provides a clear optimal method for choosing the slip-stacking parameter and improving stacking efficiency. The dynamics are applied specifically to the Fermilab Booster-Recycler complex. As a result, the dynamics can also be applied to other accelerator complexes.

Mixed-order phase transition in a minimal, diffusion-based spin model.

PubMed

Fronczak, Agata; Fronczak, Piotr

2016-07-01

In this paper we exactly solve, within the grand canonical ensemble, a minimal spin model with the hybrid phase transition. We call the model diffusion based because its Hamiltonian can be recovered from a simple dynamic procedure, which can be seen as an equilibrium statistical mechanics representation of a biased random walk. We outline the derivation of the phase diagram of the model, in which the triple point has the hallmarks of the hybrid transition: discontinuity in the average magnetization and algebraically diverging susceptibilities. At this point, two second-order transition curves meet in equilibrium with the first-order curve, resulting in a prototypical mixed-order behavior.

Brownian motion of classical spins: Anomalous dissipation and generalized Langevin equation

NASA Astrophysics Data System (ADS)

Bandyopadhyay, Malay; Jayannavar, A. M.

2017-10-01

In this work, we derive the Langevin equation (LE) of a classical spin interacting with a heat bath through momentum variables, starting from the fully dynamical Hamiltonian description. The derived LE with anomalous dissipation is analyzed in detail. The obtained LE is non-Markovian with multiplicative noise terms. The concomitant dissipative terms obey the fluctuation-dissipation theorem. The Markovian limit correctly produces the Kubo and Hashitsume equation. The perturbative treatment of our equations produces the Landau-Lifshitz equation and the Seshadri-Lindenberg equation. Then we derive the Fokker-Planck equation corresponding to LE and the concept of equilibrium probability distribution is analyzed.

Dynamically induced many-body localization

NASA Astrophysics Data System (ADS)

Choi, Soonwon; Abanin, Dmitry A.; Lukin, Mikhail D.

2018-03-01

We show that a quantum phase transition from ergodic to many-body localized (MBL) phases can be induced via periodic pulsed manipulation of spin systems. Such a transition is enabled by the interplay between weak disorder and slow heating rates. Specifically, we demonstrate that the Hamiltonian of a weakly disordered ergodic spin system can be effectively engineered, by using sufficiently fast coherent controls, to yield a stable MBL phase, which in turn completely suppresses the energy absorption from external control field. Our results imply that a broad class of existing many-body systems can be used to probe nonequilibrium phases of matter for a long time, limited only by coupling to external environment.