arXiv subjects

Ö. Legeza

Publications and source records attributed to Ö. Legeza.

At least 19 recordsLinked to original sources

arXiv2024

Spectroscopy of N=50 isotones with the valence-space density matrix renormalization group

The recently proposed combination of the valence-space in-medium similarity renormalization group (VS-IMSRG) with the density matrix renormalization group (DMRG) offers a scalable and flexible many-body approach for strongly correlated open-shell nuclei. We use the VS-DMRG to investigate the low-lying spectroscopy of N=50 isotones, which are characteristic for their transition between single-particle and collective excitations. We also study electromagnetic transitions and show the advantage of the VS-DMRG to capture the underlying physics more efficiently, with significantly improved convergence compared to state-of-the-art shell-model truncations. Combined with an analysis of quantum information measures, this further establishes the VS-DMRG as a valuable method for ab initio calculations of nuclei.

nucl-th↗

arXiv2023

Combining the in-medium similarity renormalization group with the density matrix renormalization group: Shell structure and information entropy

We propose a novel many-body framework combining the density matrix renormalization group (DMRG) with the valence-space (VS) formulation of the in-medium similarity renormalization group. This hybrid scheme admits for favorable computational scaling in large-space calculations compared to direct diagonalization. The capacity of the VS-DMRG approach is highlighted in ab initio calculations of neutron-rich nickel isotopes based on chiral two- and three-nucleon interactions, and allows us to perform converged ab initio computations of ground and excited state energies. We also study orbital entanglement in the VS-DMRG, and investigate nuclear correlation effects in oxygen, neon, and magnesium isotopes. The explored entanglement measures reveal nuclear shell closures as well as pairing correlations.

nucl-th↗

arXiv2021

Entanglement and seniority

We study mode-entanglement in the seniority model, derive analytic formulas for the one-body reduced density matrix of states with seniority $ν= 0,\;1,\;2$, and $ν=3$, and also determine the particle number dependence of the one-body reduced density matrix for arbitrary seniority. We carry out numerical calculations for the lightest calcium isotopes and for $^{94}{\rm Ru}$ nucleus, and investigate the structure of their ground and low energy yrast states. We investigate the fulfillment of several predictions of the seniority model regarding the behavior of one-mode entropies, which we compare with the results of configuration interaction (CI) and density matrix renormalization group (DMRG) computations. For $^{94}{\rm Ru}$, the seniority model accounts for the $0g_{9/2}$ mode entropies, but seniority mixing is important for certain yrast states. Interaction induced quantum fluctuations decrease the occupation of the $0f_{5/2}$, $1p_{3/2}$ and $1p_{1/2}$ shells, and amount in finite mode entropies on these shells, too, clearly outside the scope of the simple $(0g_{9/2})^4$ seniority model. The $0f_{7/2}$ shell based seniority model is more accurate for the light ${\rm Ca}$ isotopes, but seniority mixing is substantial for some $^{44}{\rm Ca}$ yrast states, too.

nucl-th↗

arXiv2021

Effective dimension reduction with mode transformations: Simulating two-dimensional fermionic condensed matter systems

Tensor network methods have progressed from variational techniques based on matrix-product states able to compute properties of one-dimensional condensed-matter lattice models into methods rooted in more elaborate states such as projected entangled pair states aimed at simulating the physics of two-dimensional models. In this work, we advocate the paradigm that for two-dimensional fermionic models, matrix-product states are still applicable to significantly higher accuracy levels than direct embeddings into one-dimensional systems allow for. To do so, we exploit schemes of fermionic mode transformations and overcome the prejudice that one-dimensional embeddings need to be local. This approach takes the insight seriously that the suitable exploitation of both the manifold of matrix-product states and the unitary manifold of mode transformations can more accurately capture the natural correlation structure. By demonstrating the residual low levels of entanglement in emerging modes, we show that matrix-product states can describe ground states strikingly well. The power of the approach is exemplified by investigating a phase transition of spin-less fermions for lattice sizes up to 10x10.

cond-mat.str-el↗

arXiv2019

Dynamical topological quantum phase transitions in nonintegrable models

We consider sudden quenches across quantum phase transitions in the $S=1$ XXZ model starting from the Haldane phase. We demonstrate that dynamical phase transitions may occur during these quenches that are identified by nonanalyticities in the rate function for the return probability. In addition, we show that the temporal behavior of the string order parameter is intimately related to the subsequent dynamical phase transitions. We furthermore find that the dynamical quantum phase transitions can be accompanied by enhanced two-site entanglement.

cond-mat.stat-mech↗

arXiv2019

Towards overcoming the entanglement barrier when simulating long-time evolution

Quantum many-body systems out of equilibrium pose some of the most intriguing questions in physics. Unfortunately, numerically keeping track of time evolution of states under Hamiltonian dynamics constitutes a severe challenge for all known methods. Prominently, tensor network methods are marred by an entanglement blowup, which allows to simulate systems following global quenches only to constant time. In this work, we present a scheme that allows to significantly extend the simulation time for interacting fermionic or equivalent spin systems. In the past when keeping track of evolution in one-dimensional real space, the subspace parametrised by real-space matrix product states satisfying area laws - often dubbed the "physical corner" of Hilbert space - was chosen as variational set. In contrast, if the manifold containing both tensor network states and fermionic mode transformations is chosen, significantly longer times can be achieved. We argue and our results suggest that in many cases it is genuine correlations between modes that is the actual limiting factor: The system at hand is for intermediate times contained in the "physical corner", but a different one than what is commonly assumed.

cond-mat.stat-mech↗

arXiv2017

Entanglement structure of the Hubbard model in momentum space

We study the properties of the ground states of the one- and two-dimensional Hubbard models at half filling and moderate doping using entanglement-based measures, which we calculate numerically using the momentum-space density matrix renormalization group (DMRG). In particular, we investigate quantities such as the single-site entropy and two-site mutual information of single-particle momentum states as well as the behavior of the bipartite subsystem entropy for partitions in momentum space. The distribution of these quantities in momentum space gives insight into the fundamental nature of the ground state, insight that can be used to make contact with weak-coupling-based analytic approaches and to optimize numerical methods, the momentum-space DMRG in particular. We study the site and subsystem entropies as a function of interaction strength $U$ and system size. In both the one- and two-dimensional cases, we find that the subsystem entropy scales proportionally to $U^2$ for weak $U$ and proportionally to volume. Nevertheless, the optimized momentum-space DMRG can provide variationally accurate results for the two-dimensional Hubbard model at weak coupling for moderate system sizes.

cond-mat.str-el↗

arXiv2016

Fermionic orbital optimisation in tensor network states

Tensor network states and specifically matrix-product states have proven to be a powerful tool for simulating ground states of strongly correlated spin models. Recently, they have also been applied to interacting fermionic problems, specifically in the context of quantum chemistry. A new freedom arising in such non-local fermionic systems is the choice of orbitals, it being far from clear what choice of fermionic orbitals to make. In this work, we propose a way to overcome this challenge. We suggest a method intertwining the optimisation over matrix product states with suitable fermionic Gaussian mode transformations. The described algorithm generalises basis changes in the spirit of the Hartree-Fock method to matrix-product states, and provides a black box tool for basis optimisation in tensor network methods.

quant-ph↗

arXiv2016

Towards a fully size-consistent method of increments

The method of increments (MoI) allows one to successfully calculate cohesive energies of bulk materials with high accuracy, but it encounters difficulties when calculating whole dissociation curves. The reason is that its standard formalism is based on a single Hartree-Fock (HF) configuration whose orbitals are localized and used for the many-body expansion. Therefore, in those situations where HF does not allow a size-consistent description of the dissociation, the MoI cannot yield proper results either. Herein we address the problem by employing a size-consistent multiconfigurational reference for the MoI formalism. This leads to a matrix equation where a coupling derived by the reference itself is employed. In principle, such approach allows one to evaluate approximate values for the ground as well as excited states energies. While the latter are accurate close to the avoided crossing only, the ground state results are very promising for the whole dissociation curve, as shown by the comparison with density matrix renormalization group (DMRG) benchmarks. We tested this two-state constant-coupling (TSCC)-MoI on beryllium rings of different sizes and studied the error introduced by the constant coupling.

physics.chem-ph↗

arXiv2015

Interplay between exotic superfluidity and magnetism in a chain of four-component ultracold atoms

We investigate the spin-polarized chain of ultracold fermionic atoms with spin-3/2 described by the fermionic Hubbard model with SU(4) symmetric attractive interaction. The competition of bound pairs, trions, quartets and unbound atoms is studied analytically and by density matrix renormalization group simulations. We find several distinct states where bound particles coexist with the ferromagnetic state of unpaired fermions. In particular, an exotic inhomogeneous Fulde-Ferrell-Larkin-Ovchinnikov (FFLO)-type superfluid of quartets in a magnetic background of uncorrelated atoms is found for weaker interactions. We show that the system can be driven from this quartet-FFLO state to a molecular state of localized quartets which is also reflected in the static structure factor. For strong enough coupling, spatial segregation between molecular crystals and ferromagnetic liquids emerges due to the large effective mass of the composite particles.

cond-mat.quant-gas↗

arXiv2015

Concept of chemical bond and aromaticity based on quantum information theory

Quantum information theory (QIT) emerged in physics as standard technique to extract relevant information from quantum systems. It has already contributed to the development of novel fields like quantum computing, quantum cryptography, and quantum complexity. This arises the question what information is stored according to QIT in molecules which are inherently quantum systems as well. Rigorous analysis of the central quantities of QIT on systematic series of molecules offered the introduction of the concept of chemical bond and aromaticity directly from physical principles and notions. We identify covalent bond, donor-acceptor dative bond, multiple bond, charge-shift bond, and aromaticity indicating unified picture of fundamental chemical models from ab initio.

physics.chem-ph↗

arXiv2015

Entanglement patterns and generalized correlation functions in quantum many body systems

We introduce transition operators that in a given basis of the single-site states of a many-body system have a single non-vanishing matrix element and introduce their correlation functions. We show that they fall into groups that decay with the same rate. The mutual information defined in terms of the von Neumann entropy between two sites is given in terms of these so-called generalized correlation functions. We confirm numerically that the long-distance decay of the mutual information follows the square of that of the most slowly decaying generalized correlation function. The main advantage of our procedure is that, in order to identify the most relevant physical processes, there is no need to know a priori the nature of the ordering in the system, i.e., no need to explicitly construct particular physical correlation functions. We explore the behavior of the mutual information and the generalized correlation functions for conformally invariant models and for the SU($n$) Hubbard model with $n=2,3,4$, and 5, which are, in general, not conformally invariant. In this latter case, we show that for filling $f=1/q$ and $q<n$, the ground state consists of highly entangled $q$-site units that are further entangled by single bonds. In addition, we extend the picture of the two-site mutual information and the corresponding generalized correlation functions to the $n$-site case.

cond-mat.str-el↗

arXiv2015

Advanced density matrix renormalization group method for nuclear structure calculations

We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous $400$ KeV discrepancy in the ground state energy of $^{56}$Ni. We then report the first DMRG results in the $pf+g9/2$ shell model space for the ground $0^+$ and first $2^+$ states of $^{64}$Ge which are benchmarked with reference data obtained from Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of the two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.

nucl-th↗

arXiv2014

Phase Separation of Superfluids in the Chain of Four-Component Ultracold Atoms

We investigate the competition of various exotic superfluid states in a chain of spin-polarized ultracold fermionic atoms with hyperfine spin $F = 3/2$ and s-wave contact interactions. We show that the ground state is an exotic inhomogeneous mixture in which two distinct superfluid phases --- spin-carrying pairs and singlet quartets --- form alternating domains in an extended region of the parameter space.

cond-mat.quant-gas↗

arXiv2014

Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach

We have studied the Metal-Insulator like Transition (MIT) in lithium and beryllium ring-shaped clusters through ab initio Density Matrix Renormalization Group (DMRG) method. Performing accurate calculations for different interatomic distances and using Quantum Information Theory (QIT) we investigated the changes occurring in the wavefunction between a metallic-like state and an insulating state built from free atoms. We also discuss entanglement and relevant excitations among the molecular orbitals in the Li and Be rings and show that the transition bond length can be detected using orbital entropy functions. Also, the effect of different orbital basis on the effectiveness of the DMRG procedure is analyzed comparing the convergence behavior.

cond-mat.str-el↗

arXiv2013

Emergence of Quintet Superfluidity in the Chain of Partially Polarized Spin-3/2 Ultracold Atom

The system of ultracold atoms with hyperfine spin $F=3/2$ might be unstable against the formation of quintet pairs if the interaction is attractive in the quintet channel. We have investigated the behavior of correlation functions in a model including only s-wave interactions at quarter filling by large-scale density-matrix renormalization-group simulations. We show that the correlations of quintet pairs become quasi-long-ranged, when the system is partially polarized, leading to the emergence of various mixed superfluid phases in which BCS-like pairs carrying different magnetic moment coexist.

cond-mat.quant-gas↗

arXiv2010

Quantum information analysis of electronic states at different molecular structures

We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also discuss the application of the configuration interaction based dynamically extended active space procedure which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures to a great extent. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal orbital ordering and carry out efficient calculations on transition metal clusters. We propose a recipe to perform DMRG calculations in a black-box fashion and we point out the connections of our work to other tensor network state approaches.

quant-ph↗

arXiv2008

The Role of the Exchange Interaction in the One-Dimensional $n$-Component Hubbard Model

The commensurate $p/q$-filled $n$-component Hubbard chain was investigated by bosonization and high-precision density-matrix renormalization-group analysis. It was found that depending on the relation between the number of components $n$, and the filling parameter $q$, the system shows metallic or insulating behavior, and for special fillings bond-ordered (dimerized, trimerized, tetramerized etc.) ground state develops in the insulating phase. A mean-field analysis shows that this bond ordering is a direct consequence of the spin-exchange interaction, which plays a crucial role in the one-parameter Hubbard model -- not only for infinite Coulomb repulsion, but for intermediate values as well.

cond-mat.str-el↗