arXiv subjects

O. Legeza

Publications and source records attributed to O. Legeza.

15 recordsLinked to original sources

arXiv2017

Entanglement and magnetism in high-spin graphene nanodisks

We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional theory with local density approximation or Hartree-Fock methods cannot handle the strong quantum fluctuations. Applying the unbiased density-matrix renormalization group algorithm we calculate the magnetization and entanglement patterns with high accuracy for different interaction strengths and compare them to the mean-field results. With the help of quantum information analysis and subsystem density matrices we reveal that the edges are strongly entangled with each other. We also address the effect of electron and hole doping and demonstrate that the magnetic properties of triangular nanoflakes can be controlled by electric field, which reveals features of flat-band ferromagnetism. This may open up new avenues in graphene based spintronics.

cond-mat.str-el↗

arXiv2016

Entanglement, excitations and correlation effects in narrow zigzag graphene nanoribbons

We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.} Nature \textbf{531}, 489 (2016)], and their descriptions require more sophisticated methods since in this regime conventional methods, like mean-field or density-functional theory with local density approximation, fail to capture the enhanced quantum fluctuations. Using the unbiased density-matrix renormalization group algorithm we calculate the charge gaps with high accuracy for different widths and interaction strengths and compare them with mean-field results. It turns out that the gaps are much smaller in the former case due to the proper treatment of quantum fluctuations. Applying the elements of quantum information theory we also reveal the entanglement structure inside a ribbon and examine the spectrum of subsystem density matrices to understand the origin of entanglement. We examine the possibility of magnetic ordering and the effect of magnetic field. Our findings are relevant for understanding the gap values in different recent experiments and the deviations between them.

cond-mat.str-el↗

arXiv2016

Characterization of a correlated topological Kondo insulator in one dimension

We investigate the ground-state of a p-wave Kondo-Heisenberg model introduced by Alexandrov and Coleman with an Ising-type anisotropy in the Kondo interaction and correlated conduction electrons. Our aim is to understand how they affect the stability of the Haldane state obtained in the SU(2) symmetric case without the Hubbard interaction. By applying the density-matrix renormalization group algorithm and calculating the entanglement entropy we show that in the anisotropic case a phase transition occurs and a Néel state emerges above a critical value of the Coulomb interaction. These findings are also corroborated by the examination of the entanglement spectrum and the spin profile of the system which clarify the structure of each phase.

cond-mat.str-el↗

arXiv2015

Competition between Hund's coupling and Kondo effect in a one-dimensional extended periodic Anderson model

We study the ground-state properties of an extended periodic Anderson model to understand the role of Hund's coupling between localized and itinerant electrons using the density-matrix renormalization group algorithm. By calculating the von Neumann entropies we show that two phase transitions occur and two new phases appear as the hybridization is increased in the symmetric half-filled case due to the competition between Kondo-effect and Hund's coupling. In the intermediate phase, which is bounded by two critical points, we found a dimerized ground state, while in the other spatially homogeneous phases the ground state is Haldane-like and Kondo-singlet-like, respectively. We also determine the entanglement spectrum and the entanglement diagram of the system by calculating the mutual information thereby clarifying the structure of each phase.

cond-mat.str-el↗

arXiv2015

Momentum distribution functions in a one-dimensional extended periodic Anderson model

We study the momentum distribution of the electrons in an extended periodic Anderson model, where the interaction, $U_{cf}$, between itinerant and localized electrons is taken into account. In the symmetric half-filled model, due to the increase of the interorbital interaction, the $f$ electrons become more and more delocalized, while the itinerancy of conduction electrons decreases. Above a certain value of $U_{cf}$ the $f$ electrons become again localized together with the conduction electrons. In the less than half-filled case, we observe that $U_{cf}$ causes strong correlations between the $f$ electrons in the mixed valence regime.

cond-mat.str-el↗

arXiv2014

Interorbital interaction in the one-dimensional periodic Anderson model: A density-matrix renormalization-group study

We investigate the effect of the Coulomb interaction, $U_{cf}$, between the conduction and f electrons in the periodic Anderson model using the density-matrix renormalization-group algorithm. We calculate the excitation spectrum of the half-filled symmetric model with an emphasis on the spin and charge excitations. In the one-dimensional version of the model it is found that the spin gap is smaller than the charge gap below a certain value of $U_{cf}$ and the reversed inequality is valid for stronger $U_{cf}$. This behavior is also verified by the behavior of the spin and density correlation functions. We also perform a quantum information analysis of the model and determine the entanglement map of the f and conduction electrons. It is revealed that for a certain $U_{cf}$ the ground state is dominated by the configuration in which the conduction and f electrons are strongly entangled, and the ground state is almost a product state. For larger $U_{cf}$ the sites are occupied alternatingly dominantly by two f electrons or by two conduction electrons.

cond-mat.str-el↗

arXiv2014

Tree tensor network state study of the ionic-neutral curve crossing of LiF

We present a tree-tensor-network-state (TTNS) method study of the ionic-neutral curve crossing of LiF. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, thus for quantum chemical applications the computational cost could be significantly smaller than that of previous attempts using the density matrix renormalization group (DMRG) method. Optimization of the tensor network topology and localization of the avoided crossing are discussed in terms of entanglement.

physics.chem-ph↗

arXiv2011

On the dimerized phase in the cross-coupled antiferromagnetic spin ladder

We revisit the phase diagram of the frustrated s=1/2 spin ladder with antiferromagnetic rung and diagonal couplings. In particular, we reexamine the evidence for the columnar dimer phase, which has been predicted from analytic treatment of the model and has been claimed to be found in numerical calculations. By considering longer chains and by keeping more states than in previous work using the density-matrix renormalization group, we show that the numerical evidence presented previously for the existence of the dimerized phase is not unambiguous in view of the present more careful analysis. While we cannot completely rule out the possibility of a dimerized phase in the cross-coupled ladder, we do set limits on the maximum possible value of the dimer order parameter that are much smaller than those found previously.

cond-mat.str-el↗

arXiv2009

Quantum information analysis of the phase diagram of the half-filled extended Hubbard model

We examine the phase diagram of the half-filled one-dimensional extended Hubbard model using quantum information entropies within the density-matrix renormalization group. It is well known that there is a charge-density-wave phase at large nearest-neighbor and small on-site Coloumb repulsion and a spin-density-wave at small nearest-neighbor and large on-site Coloumb repulsion. At intermediate Coulomb interaction strength, we find an additional narrow region of a bond-order phase between these two phases. The phase transition line for the transition out of the charge-density-wave phase changes from first-order at strong coupling to second-order in a parameter regime where all three phases are present. We present evidence that the additional phase-transition line between the spin-density-wave and bond-order phases is infinite order. While these results are in agreement with recent numerical work, our study provides an independent, unbiased means of determining the phase boundaries by using quantum information analysis, yields values for the location of some of the phase boundaries that differ from those previously found, and provides insight into the limitations of numerical methods in determining phase boundaries, especially those of infinite-order transitions.

cond-mat.str-el↗

arXiv2008

Manual for the Flexible DM-NRG code

Quantum impurity models describe interactions between some local degrees of freedom and a continuum of non-interacting fermionic or bosonic states. The investigation of quantum impurity models is a starting point towards the understanding of more complex strongly correlated systems, but quantum impurity models also provide the description of various correlated mesoscopic structures, biological and chemical processes, atomic physics and describe phenomena such as dissipation or dephasing. Prototypes of these models are the Anderson impurity model, or the single- and multi-channel Kondo models. The numerical renormalization group method (NRG) proposed by Wilson in mid 70's has been used in its original form for a longtime as one of the most accurate and powerful methods to deal with quatum impurity problems. Recently, a number of new developments took place: First, a spectral sum-conserving density matrix NRG approach (DM-NRG) has been developed, which has also been generalized for non-Abelian symmetries. In this manual we introduce some of the basic concepts of the NRG method and present recently developed Flexible DM-NRG code. This code uses user-defined non-Abelian symmetries dynamically, computes spectral functions, expectation values of local operators for user-defined impurity models. The code can also use a uniform density of states as well as a user-defined density of states. The current version of the code assumes fermionic bath's and it uses any number of U(1), SU(2) charge SU(2) or Z(2) symmetries. The Flexible DM-NRG code can be downloaded from http://www.phy.bme.hu/~dmnrg

cond-mat.str-el↗

arXiv2008

Density matrix numerical renormalization group for non-Abelian symmetries

We generalize the spectral sum rule preserving density matrix numerical renormalization group (DM-NRG) method in such a way that it can make use of an arbitrary number of not necessarily Abelian, local symmetries present in the quantum impurity system. We illustrate the benefits of using non-Abelian symmetries by the example of calculations for the T-matrix of the two-channel Kondo model in the presence of magnetic field, for which conventional NRG methods produce large errors and/or take a long run-time.

cond-mat.mes-hall↗

arXiv2006

Fluctuations in subsystems of the zero temperature XX chain: Emergence of an effective temperature

The zero-temperature XX chain is studied with emphasis on the properties of a block of $L$ spins inside the chain. We investigate the quantum fluctuations resulting from the entanglement of the block with the rest of the chain using analytical as well as numerical (density matrix renormalization group) methods. It is found that the rest of the chain acts as a thermal environment and an effective temperature can be introduced to describe the fluctuations. We show that the effective temperature description is robust in the sense that several independent definitions (through fluctuation dissipation theorem, comparing with a finite temperature system) yield the same functional form in the limit of large block size ($L\to\infty$). The effective temperature can also be shown to satisfy the basic requirements on how it changes when two bodies of equal or unequal temperatures are brought into contact.

cond-mat.stat-mech↗

arXiv2003

String order in spin liquid phases of spin ladders

Two-leg spin ladders have a rich phase diagram if rung, diagonal and plaquette couplings are allowed for. Among the possible phases there are two Haldane-type spin liquid phases without local order parameter, which differ, however, in the topology of the short range valence bonds. We show that these phases can be distinguished numerically by two different string order parameters. We also point out that long range string- and dimer orders can coexist.

cond-mat.str-el↗

arXiv2002

Controlling the accuracy of the density matrix renormalization group method: The Dynamical Block State Selection approach

We have applied the momentum space version of the Density Matrix Renormalization Group method ($k$-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the new context. We have shown numerically that it is possible to determine the desired accuracy of the method in advance of the calculations by dynamically controlling the truncation error and the number of block states using a novel protocol which we dubbed Dynamical Block State Selection (DBSS). The relationship between the real error and truncation error has been studied as a function of the number of orbitals and the fraction of filled orbitals. We have calculated the ground state of the molecules CH$_2$, H$_2$O, and F$_2$ as well as the first excited state of CH$_2$. Our largest calculations were carried out with 57 orbitals, the largest number of block states was 1500--2000, and the largest dimensions of the Hilbert space of the superblock configuration was 800.000--1.200.000.

cond-mat.str-el↗

arXiv1999

Minimal model to describe the magnetism of $CuGeO_{3}$

We show that to describe properly the low energy excitations of $CuGeO_{3}$ one must include the effects of a transverse antiferromagnetic coupling, which is estimated to be $J_{\perp}=0.15 J$. Owing to this coupling the frustration in the chains is significantly lower than recent 1D estimates based on purely one-dimensional arguments, we find $J_{2}=0.2 J$. Furthermore we have found a strong modulation of the nearest neighbour coupling due to the static distortion $δ= 0.065$, which is 5 times higher than that previously deduced from a 1D chain approach. Our set of parameters gives, i) a value of the distorsion which agreeswell with some recent estimate for a lower bound, we are able to perfectly reproduce ii)the dispersions, iii) the experimental susceptibility at both high and low temperatures. By performing DMRG calculations for 2 coupled chains we have analysed the effect of the transverse coupling on the ratio of singlet to triplet gaps. The ratio is very sensitive to the parameters and the universality reported in the strict one dimensional case is lost. As an additional point, we provide a simple picture to explain the interesting new feature observed in recent inelastic neutron scattering experiments: the existence of a second branch of excitations.

cond-mat.str-el↗