The two-dimensional (2D) Hubbard model, widely believed to capture the essential physics of high-T_c cuprate compounds, has attracted immense research interest ever since the discovery of superconductivity in these materials. Despite its superficial simplicity, the Hubbard model incubates abundant fascinating phenomena owing to the strong interactions between charge carriers, encompassing antiferromagnetism, the pseudogap, and unconventional superconductivity. Yet these very interactions induce strong correlations, rendering canonical perturbative approaches unreliable. With advances in modern computational hardware, numerical techniques — notably tensor network methods and Artificial Intelligence (AI) algorithms — have become indispensable to our expedition. Tensor networks encode the amplitude information of many-body quantum states in a network of interconnected tensors. Leveraging the entanglement area law, tensor networks provide efficient, systematic, and controllable representations of quantum states that would otherwise require an exponentially large number of parameters. Past decades have witnessed the development of various tensor network ansatzes, such as Matrix Product States/Operators (MPS/MPO) for one-dimensional systems and Projected Entangled-Pair States (PEPS) for two-dimensional systems, together with diverse algorithms for optimizing these ansatzes for both zero- and finite temperature scenarios. Over the past years, AI technologies have revolutionized the way we analyze scientific data. The transformer architecture, in particular, has demonstrated exceptional capabilities in the domain of natural language processing. Its attention mechanism excels at capturing long-range correlations in sequential data, making it a promising tool for studying strongly correlated many-body systems. The interpretable nature of the attention mechanism further offers valuable insights into the AI's perception of the underlying physics. In this thesis, we assemble an all-inclusive numerical toolchain for analyzing strongly correlated lattice systems. As a demonstration, we investigate the zero- and finite-temperature properties of the 2D Hubbard model on a square lattice via the infinite PEPS (iPEPS) and the eXponential Tensor Renormalization Group (XTRG), respectively. The native two-dimensional iPEPS tensor network faithfully embodies the entanglement area law and helps settle long-standing debates regarding superconducting order in the ground state of the Hubbard model. The XTRG algorithm efficiently constructs thermal density matrices across a broad temperature range via a highly effective exponential-cooling protocol, thereby enabling detailed probes of pairing and pseudogap phenomena. Afterwards, we generate a comprehensive snapshot dataset which furnishes subsequent training of an optimized encoder-only transformer model. Our novel AI architecture features a Markovian interpretation of the attention design and affords improved parallelism. The collective technological stack opens a brand new avenue for exploring the rich physics of strongly correlated many-body systems.
The two-dimensional (2D) Hubbard model, widely believed to capture the essential physics of high-T_c cuprate compounds, has attracted immense research interest ever since the discovery of superconductivity in these materials. Despite its superficial simplicity, the Hubbard model incubates abundant fascinating phenomena owing to the strong interactions between charge carriers, encompassing antiferromagnetism, the pseudogap, and unconventional superconductivity. Yet these very interactions induce strong correlations, rendering canonical perturbative approaches unreliable. With advances in modern computational hardware, numerical techniques — notably tensor network methods and Artificial Intelligence (AI) algorithms — have become indispensable to our expedition. Tensor networks encode the amplitude information of many-body quantum states in a network of interconnected tensors. Leveraging the entanglement area law, tensor networks provide efficient, systematic, and controllable representations of quantum states that would otherwise require an exponentially large number of parameters. Past decades have witnessed the development of various tensor network ansatzes, such as Matrix Product States/Operators (MPS/MPO) for one-dimensional systems and Projected Entangled-Pair States (PEPS) for two-dimensional systems, together with diverse algorithms for optimizing these ansatzes for both zero- and finite temperature scenarios. Over the past years, AI technologies have revolutionized the way we analyze scientific data. The transformer architecture, in particular, has demonstrated exceptional capabilities in the domain of natural language processing. Its attention mechanism excels at capturing long-range correlations in sequential data, making it a promising tool for studying strongly correlated many-body systems. The interpretable nature of the attention mechanism further offers valuable insights into the AI's perception of the underlying physics. In this thesis, we assemble an all-inclusive numerical toolchain for analyzing strongly correlated lattice systems. As a demonstration, we investigate the zero- and finite-temperature properties of the 2D Hubbard model on a square lattice via the infinite PEPS (iPEPS) and the eXponential Tensor Renormalization Group (XTRG), respectively. The native two-dimensional iPEPS tensor network faithfully embodies the entanglement area law and helps settle long-standing debates regarding superconducting order in the ground state of the Hubbard model. The XTRG algorithm efficiently constructs thermal density matrices across a broad temperature range via a highly effective exponential-cooling protocol, thereby enabling detailed probes of pairing and pseudogap phenomena. Afterwards, we generate a comprehensive snapshot dataset which furnishes subsequent training of an optimized encoder-only transformer model. Our novel AI architecture features a Markovian interpretation of the attention design and affords improved parallelism. The collective technological stack opens a brand new avenue for exploring the rich physics of strongly correlated many-body systems.
Artificial intelligence (AI) has become an exceptionally powerful tool for analyzing scientific data. In particular, attention-based architectures have demonstrated a remarkable capability to capture complex correlations and to furnish interpretable insights into latent, otherwise inconspicuous patterns. This progress motivates the application of AI techniques to the analysis of strongly correlated electrons, which remain notoriously challenging to study using conventional theoretical approaches. Here, we propose AI workflows for analyzing snapshot datasets from tensor-network simulations of the two-dimensional (2D) Hubbard model over a broad range of temperature and doping. The 2D Hubbard model is an archetypal strongly correlated system, hosting diverse intriguing phenomena including Mott insulators, anomalous metals, and high- T c superconductivity. Our AI techniques yield fresh perspectives on the intricate quantum correlations underpinning these phenomena and facilitate universal omnimetry for ultracold-atom simulations of the corresponding strongly correlated systems.
Strongly correlated quantum systems are one of the most interesting and challenging phenomena in modern condensed matter physics. Unfortunately, the theoretical access even to their low energy properties is limited by the exponential growth of the Hilbert space in a many-body setting. To mitigate this computational barrier, tensor network methods are one of the most competitive approaches to classically simulate complex quantum systems. In this thesis we will discuss recent developments in the field of tensor networks to efficiently and accurately simulate two-dimensional quantum many-body states in the thermodynamic limit. Hereby, we introduce the variational update globally optimizing the wave-function, encoded as tensor network in the form of an infinite projected entangled pair state (iPEPS), in order to obtain ground states of many-body Hamiltonian models. We focus in the discussion on the well-established method to approximately contract this two-dimensional structure, the corner transfer matrix renormalization group (CTMRG), and discuss its native application on square lattice and triangular lattice based models. Furthermore, we report the development of a refined numerical algorithm, the split-CTMRG, to significantly reduce its computational complexity, pushing the limits of feasible simulations within modern hardware capabilities. Finally, the method advancements are applied to a currently widely studied model of frustrated magnetism, the Heisenberg maple-leaf antiferromagnet. We are able to find a large phase of vanishing magnetization in contradiction to previous works and, to the best of our knowledge, the lowest reported variational ground state energy at the isotropic point of the model. As an outlook, we describe a potential adaption of the previously developed methods to variationally simulate two-dimensional many-body thermal states.
Tensor network algorithms (TNAs) represent one of the most recent developments in the field of numerical methods for the simulation of strongly-correlated manybody systems.Arising as a natural consequence of an improved understanding of the entanglement structures intrinsic to the ground-state manifolds of manybody Hilbert spaces, they correspond to algorithms exploiting entropic constraints expected to arise in various classes of many-body ground states.In this work we apply and develop TNAs for the simulation of various stronglycorrelated lattice models.Concretely, we apply tensor network renormalization (TNR) to the study of the classical Blume-Capel model (BCM).We propose to exploit the RG features specific to TNR to obtain an indicator for the vicinity of (multi-)critical points.We show that in the case of the BCM it leads to a location of its tricritical point matching the accuracy of state-of-the-art Monte Carlo approaches.This allows us to characterize the underlying c = 7/10 conformal field theory with an excellent accuracy.We then present a self-contained introduction to the most widely used techniques for the simulation of one-and two-dimensional quantum systems, where we cover matrix product states (MPS) and projected entangled-pair states (PEPS) in detail.We briefly discuss the multi-scale entanglement renormalization Ansatz (MERA).We apply infinite PEPS (iPEPS) to the simulation of the Kitaev-Heisenberg (KH) model, proposed as an effective low-energy theory for the so-called Iridate compounds of the form A 2 IrO 3 (A = Na, Li).We show the ability of iPEPS to accurately encode the complex ground-state physics of Kitaev's honeycomb model.When considering the KH model we confirm the existence of all previously found phases, locate all phase transitions in the phase diagram, finding good agreement with previous studies, and provide estimates for the survival regions of the spinliquid phases in the thermodynamic limit.We briefly discuss the nature of these transitions.We conclude this work with a study of various formulations of iPEPS on cylindrical geometries.We benchmark the proposed formulations by studying the transversefield Ising model and find good performance for a subset of the formulations studv ied.We then carry out a comparison between iPEPS and iMPS methods for the Heisenberg and Hubbard models and find a range of cylinder widths over which both methods exhibit comparable performance.We find evidence for the potential of iPEPS simulations on cylinders and argue that our findings provide support for future studies employing both MPS and PEPS methods in conjunction.vi Wir schlieSSen diese Arbeit mit einer Untersuchung verschiedener Formulierungen von iPEPS für zylindrische Geometrien ab.Wir bewerten die vorgeschlagenen Formulierungen durch die Untersuchung des Ising-Modells im transversalen Feld und finden gute Ergebnisse für eine Teilmenge der untersuchten Formulierungen.Wir führen dann einen Vergleich zwischen iPEPS und iMPS Methoden für die Heisenberg und Hubbard Modelle durch und finden einen Bereich von Zylinderbreiten, in dem beide Methoden vergleichbare Leistungen bringen.Wir finden Beweise für das Potenzial von iPEPS-Simulationen auf Zylinder und argumentieren, dass unsere Erkenntnisse Unterstützung für zukünftige Studien liefern, die sowohl MPSals auch PEPS-Methoden zusammen verwenden.viii Despite the considerable progress made towards the understanding of stronglycorrelated systems, much work remains to be done and, as is perhaps to be expected, the broad nature of the problems encountered means that no single approach is likely to be applicable in every circumstance.From a numerical perspective a wide variety of techniques have been developed over time.Of these, the most accurate is exact diagonalization (ED) which, as its name indicates, attempts to partially diagonalize the Hamiltonian operator.However, owing to the exponential growth of Hilbert space dimension as the system size is increased, this method rapidly becomes inapplicable.Indeed, even when targeting
The research work in this thesis is based on strongly interacting quantum lattice systems. The biggest part of research was conducted using state-of-the-art tensor network simulations. Tensor networks provide efficient and highly accurate representations of quantum states when any simply connected patch of the quantum state is slightly entangled. Matrix Product States (MPS) is a tensor network representation for quantum states which is quasi-exact for one-dimensional systems when entanglement entropy of any bipartition of the state follows ``area-law". Projected Entangled Pair States (PEPS) is the extension of MPS for higher dimensional systems, where entanglement entropy area-law is non-trivial. These formalisms and their relevant ground state optimization techniques, Density Matrix Renormalization Group (DMRG) for MPS and Simple Update (SU) with Tensor Renormalization Group (TRG) for PEPS are thoroughly analysed. Entanglement entropy area-law is usually obeyed by the ground state of local Hamiltonians, while generic highly excited states follow a volume-law (they span a finite part of the Hilbert space). Recently, a class of interacting system was shown to undergo a dynamical phase transition (Many Body Localization) where the entropy of every eigenstate follows an area-law. This transition is achieved when the system is highly disordered and the quantum many body state becomes localized similarly to the free particle Anderson localization. The area-law property makes highly excited eigenstates of Many Body Localized (MBL) systems efficiently represented by the MPS ansatz. We develop a highly optimized algorithm (eDMRG) which goes beyond ground state optimization and successfully target eigenstates in any part of the spectrum. This algorithm is used together with analytical calculations, based on local integrability of MBL systems, to identify the universal behaviour of the entanglement spectrum of highly excited eigenstates in MBL systems. In the second part we study interacting bosons in 2D optical lattices. Strongly interacting bosons are simulated using the Bose-Hubbard (BH) model when the interactions are strictly local and the Extended Bose-Hubbard (EBH) model, when additional dipolar interactions are present. The ground states of BH/EBH Hamiltonians in a hexagonal lattice are studied. The phase spectrum includes various insulating and critical phases which are studied in detail using infinite-PEPS ansatz. Additional results on entanglement entropy scaling with respect to the filling of the lattice are presented. Finally, a strongly interacting Harper-Hofstadter Hamiltonian is realized by combining synthetic fields with the BH model. The homogeneity of the system is then broken by a parabolic trapping potential, similar to the ones used in cold atom experiments. Using time-dependent Gutzwiller ansatz (GA) the expansion dynamics of the cloud in large square lattices are studied. In contrast to the expansion dynamics of the BH model, it is found that the synthetic fields generate a self-trapping effect. Using phenomenology and simulations the dynamics are studied in the hard-core and soft-core limit.
The field of tensor networks, kicked off in 1992 by Steve White's invention of the spectacularly successful density matrix renormalization group (DMRG) algorithm, has exploded in popularity in recent years. Tensor networks are poised to play a role in helping us solve some of the greatest open physics problems of our time, such as understanding the nature of high-temperature superconductivity and illuminating a theory of quantum gravity. DMRG and extensions based on a class of variational states known as tensor network states have been indispensable tools in helping us understand both numerically and theoretically the properties of complicated classical and quantum many-body systems. However, practical challenges to these techniques still remain, and algorithmic developments are needed before tensor network algorithms can be applied to more physics problems. In this thesis we present a variety of recent advancements to tensor network algorithms. First we describe a DMRG-like algorithm for noninteracting fermions. Noninteracting fermions, naturally being gapless and therefore having high levels of entanglement, are actually a challenging setting for standard DMRG algorithms, and we believe this new algorithm can help with tensor network calculations in that setting. Next we explain a new algorithm called the variational uniform matrix product state (VUMPS) algorithm that is a DMRG-like algorithm that works directly in the thermodynamic limit, improving upon currently available MPS-based methods for studying infinite 1D and quasi-1D quantum many-body systems. Finally, we describe a variety of improvements to algorithms for contracting 2D tensor networks, a common problem in tensor network algorithms, for example for studying 2D classical statistical mechanics problems and 2D quantum many-body problems with projected entangled pair states (PEPS). One is a new variant of the corner transfer matrix renormalization group (CTMRG) algorithm of Nishino and Okunishi that improves the numerical stability for contracting asymmetric two-dimensional tensor networks compared to the most commonly used method. Another is the application of the VUMPS algorithm to contracting 2D tensor networks. The last is a new alternative to CTMRG, where the tensors are solved for with eigenvalue equations instead of a power method, which we call the fixed point corner method (FPCM). We present results showing the transfer matrix VUMPS algorithm and FPCM significantly improve upon the convergence time of CTMRG. We expect these algorithms will play an important role in expanding the set of 2D classical and 2D quantum many-body problems that can be addressed with tensor networks.
Abstract The rapid development of neural quantum states (NQS) has established it as a promising framework for studying quantum many-body systems. In this work, by leveraging the cutting-edge transformer-based architectures and developing highly efficient optimization algorithms, we achieve the state-of-the-art results for the doped two-dimensional (2D) Hubbard model, arguably the minimum model for high-Tc superconductivity. Interestingly, we find different attention heads in the NQS ansatz can directly encode correlations at different scales, making it capable of capturing long-range correlations and entanglements in strongly correlated systems. With these advances, we establish the half-filled stripe in the ground state of 2D Hubbard model with the next nearest neighboring hopping, consistent with experimental observations in cuprates. Our work establishes NQS as a powerful tool for solving challenging many-fermions systems.