Degenerate Perturbation Theory Research Articles

Quantum walk search on Johnson graphs

The Johnson graph is defined by n symbols, where vertices are k-element subsets of the symbols, and vertices are adjacent if they differ in exactly one symbol. In particular, is the complete graph Kn, and is the strongly regular triangular graph Tn, both of which are known to support fast spatial search by continuous-time quantum walk. In this paper, we prove that , which is the n-tetrahedral graph, also supports fast search. In the process, we show that a change of basis is needed for degenerate perturbation theory to accurately describe the dynamics. This method can also be applied to general Johnson graphs with fixed k.

Existence of zero-energy impurity states in different classes of topological insulators and superconductors and their relation to topological phase transitions

We consider the effects of impurities on topological insulators and superconductors. We start by identifying the general conditions under which the eigenenergies of an arbitrary Hamiltonian H belonging to one of the Altland-Zirnbauer symmetry classes undergo a robust zero energy crossing as a function of an external parameter which can be, for example, the impurity strength. We define a generalized root of \det H, and use it to predict or rule out robust zero-energy crossings in all symmetry classes. We complement this result with an analysis based on almost degenerate perturbation theory, which allows a derivation of the asymptotic low-energy behavior of the ensemble averaged density of states $\rho \sim E^\alpha$ for all symmetry classes, and makes it transparent that the exponent \alpha\ does not depend on the choice of the random matrix ensemble. Finally, we show that a lattice of impurities can drive a topologically trivial system into a nontrivial phase, and in particular we demonstrate that impurity bands carrying extremely large Chern numbers can appear in different symmetry classes of two-dimensional topological insulators and superconductors. We use the generalized root of \det H(k) to reveal a spiderweblike momentum space structure of the energy gap closings that separate the topologically distinct phases in p_x + i p_y superconductors in the presence of an impurity lattice.

Parity-time symmetry in a flat-band system

In this paper we introduce Parity-Time ($\cal PT$) symmetric perturbation to a one-dimensional Lieb lattice, which is otherwise $\cal P$-symmetric and has a flat band. In the flat band there are a multitude of degenerate dark states, and the degeneracy $N$ increases with the system size. We show that the degeneracy in the flat band is completely lifted due to the non-Hermitian perturbation in general, but it is partially maintained with the half-gain-half-loss perturbation and its ``V" variant that we consider. With these perturbations, we show that both randomly positioned states and pinned states at the symmetry plane in the flat band can undergo thresholdless $\cal PT$ breaking. They are distinguished by their different rates of acquiring non-Hermicity as the $\cal PT$-symmetric perturbation grows, which are insensitive to the system size. Using a degenerate perturbation theory, we derive analytically the rate for the pinned states, whose spatial profiles are also insensitive to the system size. Finally, we find that the presence of weak disorder has a strong effect on modes in the dispersive bands but not on those in the flat band. The latter respond in completely different ways to the growing $\cal PT$-symmetric perturbation, depending on whether they are randomly positioned or pinned.

Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings.

Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H₂TPP = tetraphenylporphyrin) have been directly determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm⁻¹ for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm⁻¹, E = 0.1(2) cm⁻¹ and D = 13.4(6) cm⁻¹, E = 0.3(6) cm⁻¹ for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm⁻¹ for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series. The electronic structure of [Fe(TPP)X] (X = F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the ⁶A₁ ground state. D was calculated from wave functions of the electronic multiplets spanned by the d⁵ configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX₆³⁻ complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies e(λ)(X) (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the experimentally deduced trend. D parameters from CASSCF and NEVPT2 results have been calibrated against those from the INS data, yielding a predictive power of these approaches. Methods to improve the quantitative agreement between ab initio calculated and experimental D and spectroscopic transitions for high-spin Fe(III) complexes are proposed.

Faster quantum walk search on a weighted graph

A randomly walking quantum particle evolving by Schr\"odinger's equation searches for a unique marked vertex on the "simplex of complete graphs" in time $\Theta(N^{3/4})$. In this paper, we give a weighted version of this graph that preserves vertex-transitivity, and we show that the time to search on it can be reduced to nearly $\Theta(\sqrt{N})$. To prove this, we introduce two novel extensions to degenerate perturbation theory: an adjustment that distinguishes the weights of the edges, and a method to determine how precisely the jumping rate of the quantum walk must be chosen.

High-frequency approximation for periodically driven quantum systems from a Floquet-space perspective

We derive a systematic high-frequency expansion for the effective Hamiltonian and the micromotion operator of periodically driven quantum systems. Our approach is based on the block diagonalization of the quasienergy operator in the extended Floquet Hilbert space by means of degenerate perturbation theory. The final results are equivalent to those obtained within a different approach (Rahav et al 2003 Phys. Rev. A 68 013820), (Goldman and Dalibard 2014 Phys. Rev. X 4 031027) and can also be related to the Floquet–Magnus expansion (Casas et al 2001 J. Phys. A 34 3379). We discuss that the dependence on the driving phase, which plagues the latter, can lead to artifactual symmetry breaking. The high-frequency approach is illustrated using the example of a periodically driven Hubbard model. Moreover, we discuss the nature of the approximation and its limitations for systems of many interacting particles.

Maximum group velocity in a one-dimensional model with a sinusoidally varying staggered potential

We use Floquet theory to study the maximum value of the stroboscopic group velocity in a one-dimensional tight-binding model subjected to an on-site staggered potential varying sinusoidally in time. The results obtained by numerically diagonalizing the Floquet operator are analyzed using a variety of analytical schemes. In the low frequency limit we use adiabatic theory, while in the high frequency limit the Magnus expansion of the Floquet Hamiltonian turns out to be appropriate. When the magnitude of the staggered potential is much greater or much less than the hopping, we use degenerate Floquet perturbation theory; we find that dynamical localization occurs in the former case when the maximum group velocity vanishes. Finally, starting from an "engineered" initial state where the particles (taken to be hard core bosons) are localized in one part of the chain, we demonstrate that the existence of a maximum stroboscopic group velocity manifests in a light cone like spreading of the particles in real space.

Antiferromagnetic molecular nanomagnets with odd-numbered coupled spins

In recent years, studies on cyclic molecular nanomagnets have captivated the attention of researchers. These magnets are finite in size and contain very large spins. They are interesting because they possess macroscopic quantum tunneling of Néel vectors. For antiferromagnetic molecular nanomagnets with finite number of even-numbered coupled spins, tunneling involves two classical localized Néel ground states separated by a magnetic energy barrier. The question is: can such phenomena be observed in nanomagnets with odd number of magnetic ions? The answer is not directly obvious because cyclic chains with odd-numbered coupled spins are frustrated as one cannot obtain a perfect Néel order. These frustrated spins can indeed be observed experimentally, so they are of interest. In this letter, we theoretically investigate macroscopic quantum tunneling in this odd spin system with arbitrary spins s, in the presence of a magnetic field applied along the plane of the magnet. In contrast to systems with an even-numbered coupled spins, the ground state of the cyclic odd-spin system contains a topological soliton due to spin frustration. Thus, the classical ground state is 2N-fold degenerate as the soliton can be placed anywhere along the ring with total . Small quantum fluctuations delocalize the soliton with a formation of an energy band. We obtain this energy band using degenerate perturbation theory at order 2s. We show that the soliton ground state is chiral for half-odd integer spins and non-chiral for integer spins. From the structure of the energy band we infer that as the value of the spin increases the inelastic polarized neutron-scattering intensity may increase or decrease depending on the strengths of the parameters of the Hamiltonian.

Strongly interacting quantum gases in one-dimensional traps

Under second-order degenerate perturbation theory, we show that the physics of $N$ particles with arbitrary spin confined in a one-dimensional trap in the strongly interacting regime can be described by superexchange interaction. An effective spin-chain Hamiltonian (non-translationally-invariant Sutherland model) can be constructed from this procedure. For spin-1/2 particles, this model reduces to the non-translationally-invariant Heisenberg model, where a transition between Heisenberg antiferromagnetic (AFM) and ferromagnetic (FM) states is expected to occur when the interaction strength is tuned from the strongly repulsive to the strongly attractive limit. We show that the FM and the AFM states can be distinguished by two different methods: the first is based on their distinct responses to a spin-dependent magnetic gradient, and the second is based on their distinct momentum distributions. We confirm the validity of the spin-chain model by comparison with results obtained from several unbiased techniques.

Diagrammatic approach to quantum search

We introduce a simple diagrammatic approach for estimating how a randomly walking quantum particle searches on a graph in continuous-time, which involves sketching small weighted graphs with self-loops and considering degenerate perturbation theory's effects on them. Using this method, we give the first example of degenerate perturbation theory solving search on a graph whose evolution occurs in a subspace whose dimension grows with $N$.

Strong-coupling limit of depleted Kondo- and Anderson-lattice models

Fourth-order strong-coupling degenerate perturbation theory is used to derive an effective low-energy Hamiltonian for the Kondo-lattice model with a depleted system of localized spins. In the strong-J limit, completely local Kondo singlets are formed at the spinful sites which bind a fraction of conduction electrons. The low-energy theory describes the scattering of the excess conduction electrons at the Kondo singlets as well as their effective interactions generated by virtual excitations of the singlets. Besides the Hubbard term, already discussed by Nozieres, we find a ferromagnetic Heisenberg interaction, an antiferromagnetic isospin interaction, a correlated hopping and, in more than one dimensions, three- and four-site interactions. The interaction term can be cast into highly symmetric and formally simple spin-only form using the spin of the bonding orbital symmetrically centered around the Kondo singlet. This spin is non-local. We show that, depending on the geometry of the depleted lattice, spatial overlap of the non-local spins around different Kondo singlets may cause ferromagnetic order. This is sustained by a rigorous argument, applicable to the half-filled model, by a variational analysis of the stability of the fully polarized Fermi sea of excess conduction electrons as well as by exact diagonalization of the effective model. A similar fourth-order perturbative analysis is performed for the depleted Anderson lattice in the limit of strong hybridization. Even in a parameter regime where the Schrieffer-Wolff transformation does not apply, this yields the same effective theory albeit with a different coupling constant.

New observation and combined analysis of the Cs2 0g(-), 0u(+), and 1g states at the asymptotes 6S1/2 + 6P1/2 and 6S1/2 + 6P3/2.

We report on new observations of the photoassociation spectroscopy of ultracold cesium molecules using a highly sensitive detection technique and a combined analysis with all observed electronic states. The technique is achieved by directly modulating the frequency of the trapping lasers of a magneto-optical trap. New observations of the Cs2 0g(-), 0u(+), and 1g states at the asymptotes 6S1/2 + 6P1/2 and 6S1/2 + 6P3/2 are reported. The spectral range is extended to the red detuning of 112 cm(-1) below the 6S1/2 + 6P3/2 dissociation limit. Dozens of vibrational levels of the ultracold Cs2 0g(-), 0u(+), and 1g states are observed for the first time. The available experimental binding energies of these states are analyzed simultaneously in a framework of the generalized LeRoy-Bernstein theory and the almost degenerate perturbation theory by Marinescu and Dalgarno [Phys. Rev. A: At., Mol., Opt. Phys. 52, 311 (1995)]. The unique atomic-related parameter c3 governing the dispersion forces of all the molecular states is estimated as (10.29 ± 0.05) a.u.

Statistics-dependent quantum co-walking of two particles in one-dimensional lattices with nearest-neighbor interactions

We investigate continuous-time quantum walks of two indistinguishable particles [bosons, fermions or hard-core bosons (HCBs)] in one-dimensional lattices with nearest-neighbor interactions. The results for two HCBs are well consistent with the recent experimental observation of two-magnon dynamics [Nature 502, 76 (2013)]. The two interacting particles can undergo independent- and/or co-walking depending on both quantum statistics and interaction strength. Two strongly interacting particles may form a bound state and then co-walk like a single composite particle with statistics-dependent walk speed. Analytical solutions for the scattering and bound states, which appear in the two-particle quantum walks, are obtained by solving the eigenvalue problem in the two-particle Hilbert space. In the context of degenerate perturbation theory, an effective single-particle model for the quantum co-walking is analytically derived and the walk seep of bosons is found to be exactly three times of the ones of fermions/HCBs. Our result paves the way for experimentally exploring quantum statistics via two-particle quantum walks.

Anderson Tower of States and Nematic Order of Spin-1 Bosonic Atoms on a 2D Lattice

We investigate the structure of the spectrum of antiferromagnetically coupled spin-1 bosons on a square lattice using degenerate perturbation theory and exact diagonalizations of finite clusters. We show that the superfluid phase develops an Anderson tower of states typical of nematic long-range order with broken SU(2) symmetry. We further show that this order persists into the Mott-insulating phase down to zero hopping for one boson per site and down to a critical hopping for two bosons per site, in agreement with mean-field and quantum Monte Carlo results. The connection with the transition between a fragmented condensate and a polar one in a single trap is briefly discussed.

Unpaired Majorana modes on dislocations and string defects in Kitaev's honeycomb model

We study the gapped phase of Kitaev's honeycomb model (a $Z_2$ spin liquid) on a lattice with topological defects. We find that some dislocations and string defects carry unpaired Majorana fermions. Physical excitations associated with these defects are (complex) fermion modes made out of two (real) Majorana fermions connected by a $Z_2$ gauge string. The quantum state of these modes is robust against local noise and can be changed by winding a $Z_2$ vortex around one of the dislocations. The exact solution respects gauge invariance and reveals a crucial role of the gauge field in the physics of Majorana modes. To facilitate these theoretical developments, we recast the degenerate perturbation theory for spins in the language of Majorana fermions.

Cooperation of different exchange mechanisms in confined magnetic systems

The diluted Kondo lattice model is investigated at strong antiferromagnetic local exchange couplings J, where almost local Kondo clouds drastically restrict the motion of conduction electrons, giving rise to the possibility of quantum localization of conduction electrons for certain geometries of impurity spins. This localization may lead to the formation of local magnetic moments in the conduction-electron system, and the inverse indirect magnetic exchange (IIME), provided by virtual excitations of the Kondo singlets, couples those local moments to the remaining electrons. Exemplarily, we study the one-dimensional two-impurity Kondo model with impurity spins near the chain ends, which supports the formation of conduction-electron magnetic moments at the edges of the chain for sufficiently strong J. Employing degenerate perturbation theory as well as analyzing spin gaps numerically by means of the density-matrix renormalization group, it is shown that the low-energy physics of the model can be well captured within an effective antiferromagnetic RKKY-like two-spin model ("RKKY from IIME") or within an effective central-spin model, depending on edge-spin distance and system size.

Analysis and resolution of the ground-state degeneracy of the two-component Bose-Hubbard model.

We study the degeneracy of the ground-state energy E of the two-component Bose-Hubbard model and of the perturbative correction E(1). We show that the degeneracy properties of E and E(1) are closely related to the connectivity properties of the lattice. We determine general conditions under which E is nondegenerate. This analysis is then extended to investigate the degeneracy of E(1). In this case, in addition to the lattice structure, the degeneracy also depends on the number of particles present in the system. After identifying the cases in which E(1) is degenerate and observing that the standard (degenerate) perturbation theory is not applicable, we develop a method to determine the zeroth-order correction to the ground state by exploiting the symmetry properties of the lattice. This method is used to implement the perturbative approach to the two-component Bose-Hubbard model in the case of degenerate E(1) and is expected to be a valid tool to perturbatively study the asymmetric character of the Mott insulator to superfluid transition between the particle and hole side.

Degenerate adiabatic perturbation theory: Foundations and applications

We present details and expand on the framework leading to the recently introduced degenerate adiabatic perturbation theory [Phys. Rev. Lett. 104, 170406 (2010)], and on the formulation of the degenerate adiabatic theorem, along with its necessary and sufficient conditions given in [Phys. Rev. A 85, 062111 (2012)]. We start with the adiabatic approximation for degenerate Hamiltonians that paves the way to a clear and rigorous statement of the associated degenerate adiabatic theorem, where the non-abelian geometric phase (Wilczek-Zee phase) plays a central role to its quantitative formulation. We then describe the degenerate adiabatic perturbation theory, whose zeroth order term is the degenerate adiabatic approximation, in its full generality. The parameter in the perturbative power series expansion of the time-dependent wave function is directly associated to the inverse of the time it takes to drive the system from its initial to its final state. With the aid of the degenerate adiabatic perturbation theory we obtain rigorous necessary and sufficient conditions for the validity of the adiabatic theorem of quantum mechanics. Finally, to illustrate the power and wide scope of the methodology, we apply the framework to a degenerate Hamiltonian, whose closed form time-dependent wave function is derived exactly, and also to other non-exactly-solvable Hamiltonians whose solutions are numerically computed.

Order-by-disorder and quantum Coulomb phase in quantum square ice.

We show that quantum square ice-namely, the two-dimensional version of proton or spin ice with tunable quantum tunneling of the electric or magnetic dipole moment-exhibits a quantum spin-liquid phase supporting fractionalized spinons. This phase corresponds to a thermally induced, deconfined quantum Coulomb phase of a two-dimensional lattice gauge theory. It emerges at finite, yet exceedingly low temperatures from the melting of two distinct order-by-disorder phases appearing in the ground state: a plaquette valence-bond solid for low tunneling; and a canted Néel state for stronger tunneling. The latter phases appear via the highly nonlinear effect of quantum fluctuations within the degenerate manifold of ice-rule states, and they can be identified as the two competing ground states of a discrete lattice gauge theory (quantum link model) emerging as the effective Hamiltonian of the system within degenerate perturbation theory.

A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties

We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly assess chemical reactivity using the molecular electrostatic potential, we computed the correct zeroth order density matrices using degenerate perturbation theory for a perturbing point charge of given magnitude, sign and position. This density matrix is then used as input for Atoms in Molecules (AIM) analysis and the dependence of atomic charges on the nature of the perturbation examined for two molecules. It is shown that in simple cases, the atomic charges are deceptively robust due to symmetry reasons whereas in a less symmetrical case the atomic charges vary significantly. This establishes that for the prediction of reactivity, for every kind of perturbation, a specific perturbation matrix needs to be diagonalised and the resulting density matrix used for AIM analysis.