Adaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network Decomposition
We present an approach to reduce the computational complexity and storage pertaining to quantum nuclear wave functions and potential energy surfaces. The method utilizes tensor networks implemented through sequential singular value decompositions. Two specific forms of tensor networks are considered to adaptively compress the data in multidimensional quantum nuclear wave functions and potential energy surfaces. In one case the well-known matrix product state approximation is used whereas in another case the wave function and potential energy surface space is initially partitioned into "system" and "bath" degrees of freedom through singular value decomposition, following which the individual system and bath tensors (wave functions and potentials) are in turn decomposed as matrix product states. We postulate that this leads to a mean-field version of the well-known projectionally entangled pair state known in the tensor networks community. Both formulations appear as special cases of more general higher order singular value decompositions known in the mathematics literature as Tucker decomposition. The networks are then used to study the hydrogen transfer step in the oxidation of isoprene by peroxy and hydroxy radicals. We find that both networks are extremely efficient in accurately representing quantum nuclear eigenstates and potential energy surfaces and in computing inner products between quantum nuclear eigenstates and a final-state basis to yield product side probabilities. We also present formal protocols that will be useful to perform explicit quantum nuclear dynamics.
We present an approach to reduce the computational complexity and storage pertaining to quantum nuclear wave functions and potential energy surfaces. The method utilizes tensor networks implemented through sequential singular value decompositions. Two specific forms of tensor networks are considered to adaptively compress the data in multidimensional quantum nuclear wave functions and potential energy surfaces. In one case the well-known matrix product state approximation is used whereas in another case the wave function and potential energy surface space is initially partitioned into "system" and "bath" degrees of freedom through singular value decomposition, following which the individual system and bath tensors (wave functions and potentials) are in turn decomposed as matrix product states. We postulate that this leads to a mean-field version of the well-known projectionally entangled pair state known in the tensor networks community. Both formulations appear as special cases of more general higher order singular value decompositions known in the mathematics literature as Tucker decomposition. The networks are then used to study the hydrogen transfer step in the oxidation of isoprene by peroxy and hydroxy radicals. We find that both networks are extremely efficient in accurately representing quantum nuclear eigenstates and potential energy surfaces and in computing inner products between quantum nuclear eigenstates and a final-state basis to yield product side probabilities. We also present formal protocols that will be useful to perform explicit quantum nuclear dynamics.
These notes provide an introduction to tensor-network methods in quantum many-body physics, with an emphasis on matrix-product states (MPS). They develop the basic tensor-network language, including graphical notation, virtual indices, bond dimensions, gauge freedom, canonical forms, QR and singular-value decompositions, and the role of entanglement in controlling the efficiency of the representation. The main MPS algorithms are then introduced, including contractions, correlation functions, matrix-product operators, DMRG, and time-evolution methods. The notes also briefly discuss projected entangled-pair states (PEPS) as a higher-dimensional generalization of MPS, together with the basic ideas behind approximate PEPS contraction. Finally, tensor-network representations of mixed states, quantum channels, and Lindblad dynamics are presented, with applications to thermal states and open quantum systems. The presentation is accompanied by short Julia code examples based on ITensor, ITensorMPS, and TensorMixedStates. These notes were written for the 9th Les Houches Summer School on Computational Physics: Open Quantum Systems, held in June 2026.
Quantum-enhanced computational catalysis offers a transformative framework for modeling complex reaction pathways with unprecedented accuracy and scalability. As catalytic processes often involve strongly correlated electrons, multidimensional potential energy surfaces, and dynamic coupling between nuclear and electronic degrees of freedom, classical simulation methods face steep computational barriers. This study explores a hybrid quantum–classical workflow that integrates quantum algorithms for electronic structure with advanced tensor decomposition techniques to compress, analyze, and optimize high-dimensional reaction data. By leveraging tensor-network representations—such as matrix product states, tensor-train formats, and hierarchical Tucker decompositions—the approach systematically reduces computational cost while maintaining chemically relevant accuracy. The research demonstrates how tensor-optimized quantum simulations can accelerate transition-state discovery, enhance reaction pathway resolution, and improve predictions of catalytic efficiency across heterogeneous, homogeneous, and photocatalytic systems. The synergy between quantum solvers and tensor decomposition establishes a powerful platform for next-generation catalytic modeling and materials discovery.
The exponential scaling of the quantum degrees of freedom with the size of the system is one of the biggest challenges in computational chemistry and particularly in quantum dynamics. We present a tensor network approach for the time-evolution of the nuclear degrees of freedom of multiconfigurational chemical systems at a reduced storage and computational complexity. We also present quantum algorithms for the resultant dynamics. To preserve the compression advantage achieved via tensor network decompositions, we present an adaptive algorithm for the regularization of nonphysical bond dimensions, preventing the potentially exponential growth of these with time. While applicable to any quantum dynamical problem, our method is particularly valuable for dynamical simulations of nuclear chemical systems. Our algorithm is demonstrated using ab initio potentials obtained for a symmetric hydrogen-bonded system, namely, the protonated 2,2'-bipyridine, and compared to exact diagonalization numerical results.
Tensor networks (TNs), originally developed for simulating many-body quantum systems, provide a systematic framework for approximating high-dimensional fields. This is achieved by factorizing the field into interconnected tensors with small bond dimensions, thereby restricting the correlations captured across field bipartitions. Belonging to the family of TNs, the matrix product state (MPS) ansatz is utilized here as a reduced-order modeling framework to construct truncated representations of isotropic turbulent flow data. Two direct numerical simulation (DNS) datasets are considered: the hydrodynamic field of an incompressible three-dimensional flow, and a conserved Fickian scalar in a similar flow. Each field is encoded as an MPS through a sequence of singular value decompositions (SVDs) in which small singular values are discarded. The truncated representation is contracted back to the full grid, and the resulting reconstructed field is compared against DNS. An interleaved ordering of the spatial tensor indices of the transport variables is applied prior to decomposition in order to localize the dominant inter-tensor correlations. Velocity reconstructions achieve 99.8% fidelity using only 5% of the original DNS memory, while the scalar field reaches the same fidelity at 15% memory usage. A wide range of lower- and higher-order statistics, including velocity gradients, dissipation, and structure functions, are systematically examined. At these compression levels, the total kinetic energy and the scalar energy are both recovered within 0.2% relative error, while the mean dissipation and mean scalar dissipation remain within approximately 10% of the DNS generated values. These findings support the suitability of MPS for scalable reduced-order analysis of complex turbulent datasets and motivate further exploration of TN-based methods in computational turbulence.
Abstract Researchers have put a lot of effort into reducing the gap between current quantum processing units (QPU) capabilities and their potential supremacy.One approach is to keep supplementary computations in the CPU, and use QPU only for the core of the problem. In this work, we address the complexity of quantum algorithm of arbitrary quantum state initialization, an important building block of quantum data analysis and machine learning.QPUs do not outperform classical machines with existing precise initialization algorithms.Hence, many studies propose an approximate but robust quantum state initialization.Cutting a quantum state into a product of (almost) independent partitions with the help of CPU reduces the number of two-qubit gates, and correspondingly minimizes the loss of state fidelity in the quantum part of the algorithm.To find the least entangled qubits, current methods compute the singular value decomposition (SVD) for each qubit separately with CPU.In this paper, we optimize CPU usage and memory resource bottlenecks.We consider Tucker tensor decomposition as an alternative to the CPU-based SVD in a single low-entangled qubit detection task without the loss of solution quality.Both proposed methods outperform the SVD in time and memory for systems of at least ten qubits. We achieve an order faster implementation and two orders less memory usage for a system of 15 qubits.
Molecular fragmentation methods have revolutionized quantum chemistry. Here, we use a graph-theoretically generated molecular fragmentation method, to obtain accurate and efficient representations for multidimensional potential energy surfaces and the quantum time-evolution operator, which plays a critical role in quantum chemical dynamics. In doing so, we find that the graph-theoretic fragmentation approach naturally reduces the potential portion of the time-evolution operator into a tensor network that contains a stream of coupled lower-dimensional propagation steps to potentially achieve quantum dynamics with reduced complexity. Furthermore, the fragmentation approach used here has previously been shown to allow accurate and efficient computation of post-Hartree-Fock electronic potential energy surfaces, which in many cases has been shown to be at density functional theory cost. Thus, by combining the advantages of molecular fragmentation with the tensor network formalism, the approach yields an on-the-fly quantum dynamics scheme where both the electronic potential calculation and nuclear propagation portion are enormously simplified through a single stroke. The method is demonstrated by computing approximations to the propagator and to potential surfaces for a set of coupled nuclear dimensions within a protonated water wire problem exhibiting the Grotthuss mechanism of proton transport. In all cases, our approach has been shown to reduce the complexity of representing the quantum propagator, and by extension action of the propagator on an initial wavepacket, by several orders, with minimal loss in accuracy.