Error estimates for extrapolations with matrix-product states

We introduce a new error measure for matrix-product states without requiring the relatively costly two-site density matrix renormalization group (2DMRG). This error measure is based on an approximation of the full variance $\langle \psi | ( \hat H - E )^2 |\psi \rangle$. When applied to a series of matrix-product states at different bond dimensions obtained from a single-site density matrix renormalization group (1DMRG) calculation, it allows for the extrapolation of observables towards the zero-error case representing the exact ground state of the system. The calculation of the error measure is split into a sequential part of cost equivalent to two calculations of $\langle \psi | \hat H | \psi \rangle$ and a trivially parallelized part scaling like a single operator application in 2DMRG. The reliability of the new error measure is demonstrated at four examples: the $L=30, S=\frac{1}{2}$ Heisenberg chain, the $L=50$ Hubbard chain, an electronic model with long-range Coulomb-like interactions and the Hubbard model on a cylinder of size $10 \times 4$. Extrapolation in the new error measure is shown to be on-par with extrapolation in the 2DMRG truncation error or the full variance $\langle \psi | ( \hat H - E )^2 |\psi \rangle$ at a fraction of the computational effort.Comment: 10 pages, 11 figure

Generic Construction of Efficient Matrix Product Operators

Matrix Product Operators (MPOs) are at the heart of the second-generation Density Matrix Renormalisation Group (DMRG) algorithm formulated in Matrix Product State language. We first summarise the widely known facts on MPO arithmetic and representations of single-site operators. Second, we introduce three compression methods (Rescaled SVD, Deparallelisation and Delinearisation) for MPOs and show that it is possible to construct efficient representations of arbitrary operators using MPO arithmetic and compression. As examples, we construct powers of a short-ranged spin-chain Hamiltonian, a complicated Hamiltonian of a two-dimensional system and, as proof of principle, the long-range four-body Hamiltonian from quantum chemistry.Comment: 13 pages, 10 figure

Interaction quench and thermalization in a one-dimensional topological Kondo insulator

We study the nonequilibrium dynamics of a one-dimensional topological Kondo insulator, modelled by a $p$-wave Anderson lattice model, following a quantum quench of the on-site interaction strength. Our goal is to examine how the quench influences the topological properties of the system, therefore our main focus is the time evolution of the string order parameter, entanglement spectrum and the topologically-protected edge states. We point out that postquench local observables can be well captured by a thermal ensemble up to a certain interaction strength. Our results demonstrate that the topological properties after the interaction quench are preserved. Though the absolute value of the string order parameter decays in time, the analysis of the entanglement spectrum, Loschmidt echo and the edge states indicates the robustness of the topological properties in the time-evolved state. These predictions could be directly tested in state-of-the-art cold-atom experiments.Comment: 8.5 pages, 11 figure

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.Comment: 5+1 pages, 4+1 figure

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

Versatile Coordination of Cyclopentadienyl-Arene Ligands and Its Role in Titanium-Catalyzed Ethylene Trimerization

Cationic titanium(IV) complexes with ansa-(η5-cyclopentadienyl,η6-arene) ligands were synthesized and characterized by X-ray crystallography. The strength of the metal-arene interaction in these systems was studied by variable-temperature NMR spectroscopy. Complexes with a C1 bridge between the cyclopentadienyl and arene moieties feature hemilabile coordination behavior of the ligand and consequently are active ethylene trimerization catalysts. Reaction of the titanium(IV) dimethyl cations with CO results in conversion to the analogous cationic titanium(II) dicarbonyl species. Metal-to-ligand backdonation in these formally low-valent complexes gives rise to a strongly bonded, partially reduced arene moiety. In contrast to the η6-arene coordination mode observed for titanium, the more electron-rich vanadium(V) cations [cyclopentadienyl-arene]V(NiPr2)(NC6H4-4-Me)+ feature η1-arene binding, as determined by a crystallographic study. The three different metal-arene coordination modes that we experimentally observed model intermediates in the cycle for titanium-catalyzed ethylene trimerization. The nature of the metal-arene interaction in these systems was studied by DFT calculations.

Triplet exciplexes as energy transfer photosensitisers

Experimental evidence is provided for the occurrence of triplet–triplet energy transfer from benzoylthiophene–indole exciplexes to naphthalenes with a remarkable stereodifferentiation; chiral recognition is also observed in the decay of the generated naphthalene triplets.Perez Prieto, Julia, [email protected] ; Galian, Raquel Eugenia, [email protected] ; Morant Miñana, Maria Carmen, [email protected]

Advancing Anomaly Detection: Non-Semantic Financial Data Encoding with LLMs

Detecting anomalies in general ledger data is of utmost importance to ensure trustworthiness of financial records. Financial audits increasingly rely on machine learning (ML) algorithms to identify irregular or potentially fraudulent journal entries, each characterized by a varying number of transactions. In machine learning, heterogeneity in feature dimensions adds significant complexity to data analysis. In this paper, we introduce a novel approach to anomaly detection in financial data using Large Language Models (LLMs) embeddings. To encode non-semantic categorical data from real-world financial records, we tested 3 pre-trained general purpose sentence-transformer models. For the downstream classification task, we implemented and evaluated 5 optimized ML models including Logistic Regression, Random Forest, Gradient Boosting Machines, Support Vector Machines, and Neural Networks. Our experiments demonstrate that LLMs contribute valuable information to anomaly detection as our models outperform the baselines, in selected settings even by a large margin. The findings further underscore the effectiveness of LLMs in enhancing anomaly detection in financial journal entries, particularly by tackling feature sparsity. We discuss a promising perspective on using LLM embeddings for non-semantic data in the financial context and beyond

Evaluation of time-dependent correlators after a local quench in iPEPS: hole motion in the t-J model

Infinite projected entangled pair states (iPEPS) provide a convenient variational description of infinite, translationally-invariant two-dimensional quantum states. However, the simulation of local excitations is not directly possible due to the translationally-invariant ansatz. Furthermore, as iPEPS are either identical or orthogonal, expectation values between different states as required during the evaluation of non-equal-time correlators are ill-defined. Here, we show that by introducing auxiliary states on each site, it becomes possible to simulate both local excitations and evaluate non-equal-time correlators in an iPEPS setting under real-time evolution. We showcase the method by simulating the t-J model after a single hole has been placed in the half-filled antiferromagnetic background and evaluating both return probabilities and spin correlation functions, as accessible in quantum gas microscopes.Comment: 12 pages, 5 figures, minor revision requested by SciPost Physic

Stereodifferentiation in the formation and decay of the encounter complex in bimolecular electron transfer with photoactivated acceptors

Experimental evidence has been obtained for the involvement of encounter complexes between both enantiomers of a π,π* triplet excited ketone and a chiral phenol or indole. Determination of the pre-equilibrium constants (KEC) and the intrinsic decay rate constants (kd) indicates a significant stereodifferentiation in both steps of the quenching process.Perez Prieto, Julia, [email protected] ; Galian, Raquel Eugenia, [email protected] ; Morant Miñana, Maria Carmen, [email protected]