DMRG Preprints

As simulations of quantum systems cross the limits of classical computability, both quantum and classical approaches become hard to verify. Scaling predictions are therefore based on local structure and asymptotic assumptions, typically with classical methods being used to evaluate quantum simulators where possible. Here, in contrast, we use a quantum annealing processor to produce a ground truth for evaluating classical tensor-network methods whose scaling has not yet been firmly established. Our observations run contrary to previous scaling predictions, demonstrating the need for caution when extrapolating the accuracy of classical simulations of quantum dynamics. Our results demonstrate that the virtuous cycle of competition between classical and quantum simulations can lend insight in both directions.

A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived property of the solution with the ideal picture of a single determinant, we try to answer a more practical question, how far is the solution from the exact one. Using the density matrix renormalization group (DMRG) method to provide an approximate FCI solution for the self-consistently determined relevant active space, we compare the low-level CI expansions and one-body reduced density matrixes to determine the distance of the two solutions ($\tilde{d}_\Phi$, $\tilde{d}_\gamma$). We demonstrate the applicability of the approach for the CCSD method by benchmarking on the W4-17 dataset, as well as on transition metal-containing species. We also show that the presented moderate-cost, purely wavefunction-based metric is truly unique in the sense that it does not correlate with any popular multireference measures. We also explored the usage of CCSD natural orbitals ($\tilde{d}_{\gamma,\mathrm{NO}}$) and its effect on the active space size and the metric. The proposed diagnostic can also be applied to other wavefunction approximations, and it has the potential to provide a quality measure for post-Hartree-Fock procedures in general.

In this paper, we present a unified framework for reduced basis approximations of parametrized partial differential equations defined on parameter-dependent domains. Our approach combines unfitted finite element methods with both classical and tensor-based reduced basis techniques -- particularly the tensor-train reduced basis method -- to enable efficient and accurate model reduction on general geometries. To address the challenge of reconciling geometric variability with fixed-dimensional snapshot representations, we adopt a deformation-based strategy that maps a reference configuration to each parameterized domain. Furthermore, we introduce a localization procedure to construct dictionaries of reduced subspaces and hyper-reduction approximations, which are obtained via matrix discrete empirical interpolation in our work. We extend the proposed framework to saddle-point problems by adapting the supremizer enrichment strategy to unfitted methods and deformed configurations, demonstrating that the supremizer operator can be defined on the reference configuration without loss of stability. Numerical experiments on two- and three-dimensional problems -- including Poisson, linear elasticity, incompressible Stokes and Navier-Stokes equations -- demonstrate the flexibility, accuracy and efficiency of the proposed methodology.

We present a general method for simulating lattice gauge theories in low dimensions using infinite matrix product states (iMPS). A central challenge in Hamiltonian formulations of gauge theories is the unbounded local Hilbert space associated with gauge degrees of freedom. In one spatial dimension, Gauss's law permits these gauge fields to be integrated out, yielding an effective Hamiltonian with long-range interactions among matter fields. We construct efficient matrix product operator (MPO) representations of these Hamiltonians directly in the thermodynamic limit. Our formulation naturally includes background fields and $\theta$-terms, requiring no modifications to the standard iDMRG algorithm. This provides a broadly applicable framework for 1+1D gauge theories and can be extended to quasi-two-dimensional geometries such as infinite cylinders, where tensor-network methods remain tractable. As a benchmark, we apply our construction to the Schwinger model, reproducing expected features including confinement, string breaking, and the critical behavior at finite mass. Because the method alters only the MPO structure, it can be incorporated with little effort into a wide range of iMPS and infinite-boundary-condition algorithms, opening the way to efficient studies of both equilibrium and non-equilibrium gauge dynamics.

In this work we theoretically investigate the false vacuum decay process in a ferromagnetic quantum spin-1/2 chain. We develop a many-body theory describing the nucleation and the coherent dynamics of true-vacuum bubbles that is analytically tractable and agrees with numerical matrix product state calculations in all parameter regimes up to intermediate times. This bosonic theory allows us to identify different regimes in the parameter space and unravel the underlying physical mechanisms. In particular, regimes that closely correspond to the cosmological false vacuum decay picture are highlighted and characterized in terms of observable quantities.

We revisit quantum false vacuum decay for the one-dimensional Ising model, focusing on the real-time nucleation and growth of true vacuum bubbles. Via matrix product state simulations, we demonstrate that for a wide range of parameters, the full time-dependent quantum state is well described by a Gaussian ansatz in terms of domain wall operators, with the associated vacuum bubble wave function evolving according to the linearized time-dependent variational principle. The emerging picture shows three different stages of evolution: an initial nucleation of small bubbles, followed by semi-classical bubble growth, which in turn is halted by the lattice phenomenon of Bloch oscillations. Furthermore, we find that the resonant bubble only plays a significant role in a certain region of parameter-space. However, when significant, it does lead to an approximately constant decay rate during the intermediate stage. Moreover, this rate is in quantitative agreement with the analytical result of Rutkevich (Phys. Rev. B 60, 14525) for which we provide an independent derivation based on the Gaussian ansatz.

A variety of generative neural networks recently adopted from machine learning have provided promising strategies for studying quantum matter. In particular, the success of autoregressive models in natural language processing has motivated their use as variational ansätze, with the hope that their demonstrated ability to scale will transfer to simulations of quantum many-body systems. In this paper, we introduce an autoregressive framework to calculate finite-temperature properties of a quantum system based on the imaginary-time evolution of an ensemble of pure states. We find that established approaches based on minimally entangled typical thermal states (METTS) have numerical instabilities when an autoregressive recurrent neural network is used as the variational ansätz. We show that these instabilities can be mitigated by evolving the initial ensemble states with a unitary operation, along with applying a threshold to curb runaway evolution of ensemble members. By comparing our algorithm to exact results for the spin 1/2 quantum XY chain, we demonstrate that autoregressive typical thermal states are capable of accurately calculating thermal observables.

We construct a class of conformal boundary states in the $\mathrm{SU}(n)_1$ Wess-Zumino-Witten (WZW) conformal field theory (CFT) using the symmetry embedding $\mathrm{Spin}(n)_2 \subset \mathrm{SU}(n)_1$. These boundary states are beyond the standard Cardy construction and possess $\mathrm{SO}(n)$ symmetry. The $\mathrm{SU}(n)$ Uimin-Lai-Sutherland (ULS) spin chains, which realize the $\mathrm{SU}(n)_1$ WZW model on the lattice, allow us to identify these boundary states as the ground states of the $\mathrm{SO}(n)$ Affleck-Kennedy-Lieb-Tasaki spin chains. Using the integrability of the $\mathrm{SU}(n)$ ULS model, we analytically compute the corresponding Affleck-Ludwig boundary entropy using exact overlap formulas. Our results unveil intriguing connections between exotic boundary states in CFT and integrable lattice models, thus providing deep insights into the interplay of symmetry, integrability, and boundary critical phenomena.

Let $A$ be a condensable algebra in a modular tensor category $\EuScript{C}$. We define an action of the fusion category $\EuScript{C}_A$ of $A$-modules in $\EuScript{C}$ on the morphism space $\mbox{Hom}_{\EuScript{C}}(x,A)$ for any $x$ in $\EuScript{C}$, whose characters are generalized Frobenius-Schur indicators. This fusion action can be considered on $A$, and we prove a categorical generalization of Schur-Weyl duality for this action. For any fusion subcategory $\EuScript{B}$ of $\EuScript{C}_A$ containing all the local $A$-modules, we prove the invariant subobject $B=A^\EuScript{B}$ is a condensable subalgebra of $A$. The assignment of $\EuScript{B}$ to $A^\EuScript{B}$ defines a Galois correspondence between this kind of fusion subcategories of $\EuScript{C}_A$ and the condensable subalgebras of $A$. In the context of VOA, we prove for any nice VOAs $U \subset A$, $U=A^{\EuScript{C}_A}$ where $\EuScript{C}=\EuScript{M}_U$ is the $U$-module category. In particular, if $U = A^G$ for some finite automorphism group $G$ of $A,$ the fusion action of $\EuScript{C}_A$ on $A$ is equivalent to the $G$-action on $A.$

Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration Interaction (TPSCI) with Density Matrix Renormalization Group (DMRG) for computing exchange coupling constants in six transition metal systems, including dinuclear Cr, Fe, and Mn complexes and a tetranuclear Ni-cubane. TPSCI uses a locally correlated tensor product state basis to capture electronic structure efficiently while maintaining interpretability. From calculations on active spaces ranging from (22e,29o) to (42e,49o), we find that TPSCI consistently yields higher variational energies than DMRG due to truncation of local cluster states, but provides magnetic exchange coupling constants (J) generally within 10-30 cm$^{-1}$ of DMRG results. Key advantages include natural multistate capability enabling direct J extrapolation with smaller statistical errors, and computational efficiency for challenging systems. However, cluster state truncation represents a fundamental limitation requiring careful convergence testing, particularly for large local cluster dimensions. We identify specific failure cases where current truncation schemes break down, highlighting the need for improved cluster state selection methods and distributed memory implementations to realize TPSCI's full potential for strongly correlated systems.