arXiv subjects

Ulrich Schollwöck

Publications and source records attributed to Ulrich Schollwöck.

At least 55 records · Page 3Linked to original sources

arXiv2021

Quantum dynamics simulation of intramolecular singlet fission in covalently linked tetracene dimer

In this work we study singlet fission in tetracene para-dimers, covalently linked by a phenyl group. In contrast to most previous works, we account for the full quantum dynamics of the combined excitonic and vibrational system. For our simulations we choose a numerically unbiased representation of the molecule's wave function enabling us to compare with experiments, exhibiting good agreement. Having access to the full wave function allows us to study in detail the post-quench dynamics of the excitons. Here, one of our main findings is the identification of a time scale $t_0 \approx 35 \text{fs}$ dominated by coherent dynamics. It is within this time scale that the larger fraction of the singlet fission yield is generated. We also report on a reduced number of phononic modes that play a crucial role for the energy transfer between excitonic and vibrational system. Notably, the oscillation frequency of these modes coincides with the observed electronic coherence time $t_0$. We extended our investigations by also studying the dependency of the dynamics on the excitonic energy levels that, for instance, can be experimentally tuned by means of the solvent polarity. Here, our findings indicate that the singlet fission yield can be doubled while the electronic coherence time $t_0$ is mainly unaffected.

cond-mat.mtrl-sci↗

arXiv2021

Snapshot based characterization of particle currents and the Hall response in synthetic flux lattices

Quantum simulators are attracting great interest because they promise insight into the behavior of quantum many-body systems that are prohibitive for classical simulations. The generic output of quantum simulators are snapshots, obtained by means of projective measurements. A central goal of theoretical efforts must be to predict the exact same quantities that can be measured in experiments. Here, we report on the snapshot based calculation of particle currents in quantum lattice models with a conserved number of particles. It is shown how the full probability distribution of locally resolved particle currents can be obtained from suitable snapshot data. Moreover, we investigate the Hall response of interacting bosonic flux ladders, exploiting snapshots drawn from matrix-product states. Flux ladders are minimal lattice models, which enable microscopic studies of the Hall response in correlated quantum phases and they are successfully realized in current quantum-gas experiments. Using a specific pattern of unitary two-site transformations, it is shown that the Hall polarization and the Hall voltage can be faithfully computed from the snapshots obtained in experimentally feasible quench and finite-bias simulations.

cond-mat.quant-gas↗

arXiv2021

BaOsO$_3$: A Hund's metal in the presence of strong spin-orbit coupling

We investigate the 5d transition metal oxide BaOsO$_3$ within a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), using a matrix-product-state impurity solver. BaOsO$_3$ has 4 electrons in the t$_{2g}$ shell akin to ruthenates but stronger spin-orbit coupling (SOC) and is thus expected to reveal an interplay of Hund's metal behavior with SOC. We explore the paramagnetic phase diagram as a function of SOC and Hubbard interaction strengths, identifying metallic, band (van-Vleck) insulating and Mott insulating regions. At the physical values of the two couplings we find that BaOsO$_3$ is still situated inside the metallic region and has a moderate quasiparticle renormalization $m^*/m \approx 2$; consistent with specific heat measurements. SOC plays an important role in suppressing electronic correlations (found in the vanishing SOC case) through the splitting of a van-Hove singularity (vHs) close to the Fermi energy, but is insufficient to push the material into an insulating van-Vleck regime. In spite of the strong effect of SOC, BaOsO$_3$ can be best pictured as a moderately correlated Hund's metal.

cond-mat.str-el↗

arXiv2021

Bosonic Pfaffian State in the Hofstadter-Bose-Hubbard Model

Topological states of matter, such as fractional quantum Hall states, are an active field of research due to their exotic excitations. In particular, ultracold atoms in optical lattices provide a highly controllable and adaptable platform to study such new types of quantum matter. However, finding a clear route to realize non-Abelian quantum Hall states in these systems remains challenging. Here we use the density-matrix renormalization-group (DMRG) method to study the Hofstadter-Bose-Hubbard model at filling factor $ν= 1$ and find strong indications that at $α=1/6$ magnetic flux quanta per plaquette the ground state is a lattice analog of the continuum non-Abelian Pfaffian. We study the on-site correlations of the ground state, which indicate its paired nature at $ν= 1$, and find an incompressible state characterized by a charge gap in the bulk. We argue that the emergence of a charge density wave on thin cylinders and the behavior of the two- and three-particle correlation functions at short distances provide evidence for the state being closely related to the continuum Pfaffian. The signatures discussed in this letter are accessible in current cold atom experiments and we show that the Pfaffian-like state is readily realizable in few-body systems using adiabatic preparation schemes.

cond-mat.quant-gas↗

arXiv2021

Confinement and Mott transitions of dynamical charges in 1D lattice gauge theories

Confinement is an ubiquitous phenomenon when matter couples to gauge fields, which manifests itself in a linear string potential between two static charges. Although gauge fields can be integrated out in one dimension, they can mediate non-local interactions which in turn influence the paradigmatic Luttinger liquid properties. However, when the charges become dynamical and their densities finite, understanding confinement becomes challenging. Here we show that confinement in 1D $\mathbb{Z}_2$ lattice gauge theories, with dynamical matter fields and arbitrary densities, is related to translational symmetry breaking in a non-local basis. The exact transformation to this string-length basis leads us to an exact mapping of Luttinger parameters reminiscent of a Luther-Emery re-scaling. We include the effects of local, but beyond contact, interactions between the matter particles, and show that confined mesons can form a Mott-insulating state when the deconfined charges cannot. While the transition to the Mott state cannot be detected in the Green's function of the charges, we show that the metallic state is characterized by hidden off-diagonal quasi-long range order. Our predictions provide new insights to the physics of confinement of dynamical charges, and can be experimentally addressed in Rydberg-dressed quantum gases in optical lattices.

cond-mat.quant-gas↗

arXiv2021

Probing the Hall Voltage in Synthetic Quantum Systems

In the context of experimental advances in the realization of artificial magnetic fields in quantum gases, we discuss feasible schemes to extend measurements of the Hall polarization to a study of the Hall voltage, allowing for direct comparison with solid state systems. Specifically, for the paradigmatic example of interacting flux ladders, we report on characteristic zero crossings and a remarkable robustness of the Hall voltage with respect to interaction strengths, particle fillings, and ladder geometries, which is unobservable in the Hall polarization. Moreover, we investigate the site-resolved Hall response in spatially inhomogeneous quantum phases.

cond-mat.quant-gas↗

arXiv2021

Concept of orbital entanglement and correlation in quantum chemistry

A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead to a more comprehensive foundation for chemical bonding theory. Building on this promising development, our work provides a refined discussion of quantum information theoretical concepts by introducing the physical correlation and its separation into classical and quantum parts as distinctive quantifiers of electronic structure. In particular, we succeed in quantifying the entanglement. Intriguingly, our results for different molecules reveal that the total correlation between orbitals is mainly classical, raising questions about the general significance of entanglement in chemical bonding. Our work also shows that implementing the fundamental particle number superselection rule, so far not accounted for in quantum chemistry, removes a major part of correlation and entanglement previously seen. In that respect, realizing quantum information processing tasks with molecular systems might be more challenging than anticipated.

quant-ph↗

arXiv2020

Interacting bosonic flux ladders with a synthetic dimension: Ground-state phases and quantum quench dynamics

Flux ladders constitute the minimal setup enabling a systematic understanding of the rich physics of interacting particles subjected simultaneously to strong magnetic fields and a lattice potential. In this paper, the ground-state phase diagram of a flux-ladder model is mapped out using extensive density-matrix renormalization-group simulations. The emphasis is put on parameters which can be experimentally realized exploiting the internal states of potassium atoms as a synthetic dimension. The focus is on accessible observables such as the chiral current and the leg-population imbalance. Considering a particle filling of one boson per rung, we report the existence of a Mott-insulating Meissner phase as well as biased-ladder phases on top of superfluids and Mott insulators. Furthermore, we demonstrate that quantum quenches from suitably chosen initial states can be used to probe the equilibrium properties in the transient dynamics. Concretely, we consider the instantaneous turning on of hopping matrix elements along the rungs or legs in the synthetic flux-ladder model, with different initial particle distributions. We show that clear signatures of the biased-ladder phase can be observed in the transient dynamics. Moreover, the behavior of the chiral current in the transient dynamics is discussed. The results presented in this paper provide guidelines for future implementations of flux ladders in experimental setups exploiting a synthetic dimension.

cond-mat.quant-gas↗

arXiv2020

Topological phases in the Fermi-Hofstadter-Hubbard model on hybrid-space ladders

In recent experiments with ultracold atoms, both two-dimensional (2d) Chern insulators and one-dimensional (1d) topological charge pumps have been realized. Without interactions, both systems can be described by the same Hamiltonian, when some variables are being reinterpreted. In this paper, we study the relation of both models when Hubbard interactions are added, using the density-matrix renormalization-group algorithm. To this end, we express the fermionic Hofstadter model in a hybrid-space representation, and define a family of interactions, which connects 1d Hubbard charge pumps to 2d Hubbard Chern insulators. We study a three-band model at particle density $ρ=2/3$, where the topological quantization of the 1d charge pump changes from Chern number $C=2$ to $C=-1$ as the interaction strength increases. We find that the $C=-1$ phase is robust when varying the interaction terms on narrow-width cylinders. However, this phase does not extend to the limit of the 2d Hofstadter-Hubbard model, which remains in the $C=2$ phase. We discuss the existence of both topological phases for the largest cylinder circumferences that we can access numerically. We note the appearance of a ferromagnetic ground state between the strongly interacting 1d and 2d models. For this ferromagnetic state, one can understand the $C=-1$ phase from a bandstructure argument. Our method for measuring the Hall conductivity could similarly be realized in experiments: We compute the current response to a weak, linear potential, which is applied adiabatically. The Hall conductivity converges to integer-quantized values for large system sizes, corresponding to the system's Chern number.

cond-mat.str-el↗

arXiv2020

Quantum phases and topological properties of interacting fermions in one-dimensional superlattices

The realization of artificial gauge fields in ultracold atomic gases has opened up a path towards experimental studies of topological insulators and, as an ultimate goal, topological quantum matter in many-body systems. As an alternative to the direct implementation of two-dimensional lattice Hamiltonians that host the quantum Hall effect and its variants, topological charge-pumping experiments provide an additional avenue towards studying many-body systems. Here, we consider an interacting two-component gas of fermions realizing a family of one-dimensional superlattice Hamiltonians with onsite interactions and a unit cell of three sites, whose groundstates would be visited in an appropriately defined charge pump. First, we investigate the grandcanonical quantum phase diagram of individual Hamiltonians, focusing on insulating phases. For a certain commensurate filling, there is a sequence of phase transitions from a band insulator to other insulating phases (related to the physics of ionic Hubbard models) for some members of the manifold of Hamiltonians. Second, we compute the Chern numbers for the whole manifold in a many-body formulation and show that, related to the aforementioned quantum phase transitions, a topological transition results in a change of the value and sign of the Chern number. We provide both an intuitive and conceptual explanation and argue that these properties could be observed in quantum-gas experiments.

cond-mat.str-el↗

arXiv2020

Sr$_2$MoO$_4$ and Sr$_2$RuO$_4$: Disentangling the Roles of Hund's and van Hove Physics

Sr$_2$MoO$_4$ is isostructural to the unconventional superconductor Sr$_2$RuO$_4$ but with two electrons instead of two holes in the Mo/Ru-t$_{2g}$ orbitals. Both materials are Hund's metals, but while Sr$_2$RuO$_4$ has a van Hove singularity in close proximity to the Fermi surface, the van Hove singularity of Sr$_2$MoO$_4$ is far from the Fermi surface. By using density functional plus dynamical mean-field theory we determine the relative influence of van Hove and Hund's metal physics on the correlation properties. We show that theoretically predicted signatures of Hund's metal physics occur on the occupied side of the electronic spectrum of Sr$_2$MoO$_4$, identifying Sr$_2$MoO$_4$ as an ideal candidate system for a direct experimental confirmation of the theoretical concept of Hund's metals via photoemission spectroscopy.

cond-mat.str-el↗

arXiv2020

Absence of superconductivity in the pure two-dimensional Hubbard model

We study the superconducting pairing correlations in the ground state of the doped Hubbard model -- in its original form without hopping beyond nearest neighbor or other perturbing parameters -- in two dimensions at intermediate to strong coupling and near optimal doping. The nature of such correlations has been a central question ever since the discovery of cuprate high-temperature superconductors. Despite unprecedented effort and tremendous progress in understanding the properties of this fundamental model, a definitive answer to whether the ground state is superconducting in the parameter regime most relevant to cuprates has proved exceedingly difficult to establish. In this work, we employ two complementary, state-of-the-art many-body computational methods, constrained path (CP) auxiliary-field quantum Monte Carlo (AFQMC) and density matrix renormalization group (DMRG) methods, deploying the most recent algorithmic advances in each. Systematic and detailed comparisons between the two methods are performed. The DMRG is extremely reliable on small width cylinders, where we use it to validate the AFQMC. The AFQMC is then used to study wide systems as well as fully periodic systems, to establish that we have reached the thermodynamic limit. The ground state is found to be non-superconducting in the moderate to strong coupling regime in the vicinity of optimal hole doping.

cond-mat.str-el↗

arXiv2020

Plaquette versus ordinary $d$-wave pairing in the $t'$-Hubbard model on a width 4 cylinder

The Hubbard model and its extensions are important microscopic models for understanding high- $T_c$ superconductivity in cuprates. In the model with next-nearest-neighbor hopping $t'$ (the $t'$- Hubbard model), pairing is strongly influenced by $t'$ . In particular, a recent study on a width-4 cylinder observed quasi-long-rage superconducting order, associated with a negative $t'$ , which was taken to imply superconductivity in the two-dimensional (2D) limit. In this work we study more carefully pairing in the width-4 $t'$-Hubbard model. We show that in this specific system, the pairing symmetry with $t'<0$ is not the ordinary $d$-wave one would expect in the 2D limit. Instead we observe a so-called plaquette d-wave pairing. The plaquette d-wave exists only on a width-4 cylinder, and so is not representative of the 2D limit. We find that a negative $t'$ suppresses the conventional d-wave, leading to plaquette pairing. In contrast, a different $t''$ coupling acting diagonally on the plaquettes suppresses plaquette pairing, leading to conventional $d$-wave pairing.

cond-mat.str-el↗

arXiv2020

Imaginary-time matrix product state impurity solver in a real material calculation: Spin-orbit coupling in Sr$_2$RuO$_4$

Using an imaginary-time matrix-product state (MPS) based quantum impurity solver we perform a realistic dynamical mean-field theory (DMFT) calculation combined with density functional theory (DFT) for Sr$_2$RuO$_4$. We take the full Hubbard-Kanamori interactions and spin-orbit coupling (SOC) into account. The MPS impurity solver works at essentially zero temperature in the presence of SOC, a regime of parameters currently inaccessible to continuous-time quantum Monte Carlo (CTQMC) methods, due to a severe sign problem. We show that earlier results obtained at high temperature, namely that the diagonal self-energies are nearly unaffected by SOC and that interactions lead to an effective enhancement of the SOC, hold even at low temperature. We observe that realism makes the numerical solution of the impurity model with MPS much more demanding in comparison to earlier works on Bethe lattice models, requiring several algorithmic improvements.

cond-mat.str-el↗

arXiv2019

Time-evolution methods for matrix-product states

Matrix-product states have become the de facto standard for the representation of one-dimensional quantum many body states. During the last few years, numerous new methods have been introduced to evaluate the time evolution of a matrix-product state. Here, we will review and summarize the recent work on this topic as applied to finite quantum systems. We will explain and compare the different methods available to construct a time-evolved matrix-product state, namely the time-evolving block decimation, the MPO $W^\mathrm{II}$ method, the global Krylov method, the local Krylov method and the one- and two-site time-dependent variational principle. We will also apply these methods to four different representative examples of current problem settings in condensed matter physics.

cond-mat.str-el↗

arXiv2019

Minimally entangled typical thermal states with auxiliary matrix-product-state bases

Finite temperature problems in the strong correlated systems are important but challenging tasks. Minimally entangled typical thermal states (METTS) are a powerful method in the framework of tensor network methods to simulate finite temperature systems, including Fermions and frustrated spins which introduce a sign problem in the typical Monte Carlo methods. In this work, we introduce an extension of the METTS algorithm by using a new basis, the auxiliary matrix product state. This new basis achieves the pre-summation process in the partition function, and thus improve the convergence in the Monte Carlo samplings. The method also has the advantage of simulating the grand canonical ensemble in a computationally efficient way by employing good quantum numbers. We benchmark our method on the spin-$1/2$ XXZ model on the triangular lattice, and show that the new method outperforms the original METTS as well as the purification methods at sufficiently low temperature, the usual range of applications of METTS. The new method also naturally connects the METTS method to the purification method.

cond-mat.str-el↗

arXiv2019

Finite-temperature properties of interacting bosons on a two-leg flux ladder

Quasi-one-dimensional lattice systems such as flux ladders with artificial gauge fields host rich quantum-phase diagrams that have attracted great interest. However, so far, most of the work on these systems has concentrated on zero-temperature phases while the corresponding finite-temperature regime remains largely unexplored. The question if and up to which temperature characteristic features of the zero-temperature phases persist is relevant in experimental realizations. We investigate a two-leg ladder lattice in a uniform magnetic field and concentrate our study on chiral edge currents and momentum-distribution functions, which are key observables in ultracold quantum-gas experiments. These quantities are computed for hard-core bosons as well as noninteracting bosons and spinless fermions at zero and finite temperatures. We employ a matrix-product-state based purification approach for the simulation of strongly interacting bosons at finite temperatures and analyze finite-size effects. Our main results concern the vortex-fluid-to-Meissner crossover of strongly interacting bosons. We demonstrate that signatures of the vortex-fluid phase can still be detected at elevated temperatures from characteristic finite-momentum maxima in the momentum-distribution functions, while the vortex-fluid phase leaves weaker fingerprints in the local rung currents and the chiral edge current. In order to determine the range of temperatures over which these signatures can be observed, we introduce a suitable measure for the contrast of these maxima. The results are condensed into a finite-temperature crossover diagram for hard-core bosons.

cond-mat.quant-gas↗

arXiv2018

Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model

We present a density-matrix embedding theory (DMET) study of the one-dimensional Hubbard-Holstein model, which is paradigmatic for the interplay of electron-electron and electron-phonon interactions. Analyzing the single-particle excitation gap, we find a direct Peierls insulator to Mott insulator phase transition in the adiabatic regime of slow phonons in contrast to a rather large intervening metallic phase in the anti-adiabatic regime of fast phonons. We benchmark the DMET results for both on-site energies and excitation gaps against density-matrix renormalization group (DMRG) results and find excellent agreement of the resulting phase boundaries. We also compare the fully quantum treatment of phonons against the standard Born-Oppenheimer (BO) approximation. The BO approximation gives qualitatively similar results to DMET in the adiabatic regime, but fails entirely in the anti-adiabatic regime, where BO predicts a sharp direct transition from Mott to Peierls insulator, whereas DMET correctly shows a large intervening metallic phase. This highlights the importance of quantum fluctuations in the phononic degrees of freedom for metallicity in the one-dimensional Hubbard-Holstein model.

cond-mat.str-el↗