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Exploring Complex Superconducting Nanohybrids with Neural Network Quantum States

Lukáš Frk

Published Jan 1, 2026• 0 citations
OpenAlex

Abstract

Systems of quantum dots coupled to superconducting (SC) leads designed for practical applications are becoming increasingly complicated, ren- dering traditional analytical and numerical methods insufficient. Therefore, we tested new Neural Network Quantum States (NNQS) methods based on various network architectures and on variational Monte Carlo. To simplify their appli- cation, a new Chain Expansion method developed in our research group, which constructs effective models, was used. We applied these methods to systems of one to three quantum dots coupled to one to three SC leads, benchmarking them against conventional techniques and analyzing their phase diagrams. While at least one NNQS variant typically yielded correct predictions, no single method performed consistently well across all studied configurations. Thus, we conclude that current NNQS methods still face significant limitations when systematically studying complex hybrid su- perconducting nanostructures. This thesis also introduces a focused analytical study of effective models for fundamental quantum dot configurations. 1

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Systems of quantum dots coupled to superconducting (SC) leads designed for practical applications are becoming increasingly complicated, ren- dering traditional analytical and numerical methods insufficient. Therefore, we tested new Neural Network Quantum States (NNQS) methods based on various network architectures and on variational Monte Carlo. To simplify their appli- cation, a new Chain Expansion method developed in our research group, which constructs effective models, was used. We applied these methods to systems of one to three quantum dots coupled to one to three SC leads, benchmarking them against conventional techniques and analyzing their phase diagrams. While at least one NNQS variant typically yielded correct predictions, no single method performed consistently well across all studied configurations. Thus, we conclude that current NNQS methods still face significant limitations when systematically studying complex hybrid su- perconducting nanostructures. This thesis also introduces a focused analytical study of effective models for fundamental quantum dot configurations. 1
The Neural-Network Quantum States (NNQS) method is rapidly emerging as a powerful tool for investigating \nquantum many-body physics. By combining variational Monte Carlo techniques with neural network-based \nvariational functions, this approach leverages the remarkable advancements in deep learning achieved in \nrecent years. While substantial progress has been made in simulating magnetic systems on lattices, simple \nmolecules, and even continuous systems, the ab initio simulation of complex strongly correlated electron \nsystems continues to pose significant challenges. With the help of the generalized atomic limit (GAL) – a \nrecently developed model describing a system of quantum dots coupled to a superconducting lead – we \nattempt to show the efficiency and accuracy of NNQS, mainly the Restricted Boltzmann Machine, by comparing \nthe acquired results to other available methods such as exact diagonalization. The simultaneous study of the \nsystem’s properties such as the energy spectrum and quantum phase transitions could bring advancements \nin electronics, sensors or the design of high-quality qubits used in quantum computers.
The Neural-Network Quantum States (NNQS) method is rapidly emerging as a powerful tool for investigating quantum many-body physics.By combining variational Monte Carlo techniques with neural network-based variational functions, this approach leverages the remarkable advancements in deep learning achieved in recent years.While substantial progress has been made in simulating magnetic systems on lattices, simple molecules, and even continuous systems, the ab initio simulation of complex strongly correlated electron systems continues to pose significant challenges.With the help of the generalized atomic limit (GAL) -a recently developed model describing a system of quantum dots coupled to a superconducting lead -we attempt to show the efficiency and accuracy of NNQS, mainly the Restricted Boltzmann Machine, by comparing the acquired results to other available methods such as exact diagonalization.The simultaneous study of the system's properties such as the energy spectrum and quantum phase transitions could bring advancements in electronics, sensors or the design of high-quality qubits used in quantum computers.
We introduce a versatile and scalable framework for constructing effective models of superconducting (SC) nanostructures described by the generalized SC Anderson impurity model with multiple quantum dots and leads. Our chain expansion (ChE) method maps each SC lead onto a finite tight-binding chain with parameters obtained from Pad\'e approximants of the tunneling self-energy. We provide an explicit algorithm for the general case as well as simple analytical expressions for the chain parameters in the wide-band and infinite-chain limits. This mapping preserves low-energy physics while enabling efficient simulations: short chains are tractable using exact diagonalization, and longer ones are handled with density matrix renormalization group methods. The approach remains reliable and computationally efficient across diverse geometries, both in and out of equilibrium. We use ChE to map the ground-state phase diagrams of double, triple, and quadruple quantum dots coupled to a single SC lead. While half-filled symmetric systems show similar overall diagrams, the particular phases differ substantially with the dot number. Here, large parameter regions are entirely missed by the widely used zero-bandwidth approximation but are captured by ChE. Away from half-filling, additional dots markedly increase diagram complexity, producing a rich variety of stable phases. These results demonstrate ChE as a fast, accurate, and systematically improvable tool for exploring complex SC nanostructures.
Various ensembles of quantum dots embedded onto a superconducting surface have been addressed within the recently derived generalized atomic limit model. We study how the model is able to capture the emerging phenomena such as Andreev bound states and quantum phase transitions. This is done through the methods of exact diagonaliza- tion with the Lanczos algorithm and variational Monte Carlo, where the wavefunction is approximated by the machine learning based approach of restricted Boltzmann machines, known as neural network quantum states. We demonstrate that these systems exhibit complex phase diagrams and a rich spectrum of bound states within the superconduct- ing gap. The advantages and limitations of both methods are analyzed providing an important foundation for future research.
We study an effective model of regular quantum dot clusters coupled to a common superconductor. By applying a canonical transformation, we map the system onto a particle-number-conserving representation, enabling an efficient treatment with standard fermionic neural-network quantum-state variational Monte Carlo methods. We show that the excitation gap can close under a particular high-symmetry condition, which, in finite non-interacting systems, corresponds to crossings between singlet ground states of different character. At this high-symmetry condition the model can be mapped to a standard Hubbard model in grand-canonical ensemble with fixed chemical potential away from half-filling. Combining exact methods, density matrix renormalization group, and neural quantum-state variational Monte Carlo calculations, we identify three distinct interacting regimes: a trivial superconducting singlet phase, a strongly correlated regime related to an effective Heisenberg model, and a critical intermediate regime with qualitatively different behavior in one and two dimensions. In one-dimensional systems, the intermediate regime exhibits a sequence of singlet-doublet transitions and becomes gapless in the thermodynamic limit even for finite Coulomb interaction. In two-dimensional clusters, we find robust triplet ground states. These results connect the physics of superconducting nanostructures with correlated lattice models and show that standard fermionic neural quantum states can capture the relevant interacting regimes.
Strongly correlated materials exhibit complex emergent phenomena -- such as unconventional high-temperature superconductivity -- that cannot be explained within a single or weakly-interacting particle description, making understanding their physics a central challenge in condensed matter physics. This thesis develops and applies novel approaches to strongly correlated electron systems, focusing on neural quantum states (NQS) and quantum simulation with cold atoms in optical lattices or Rydberg tweezer arrays. A key contribution of this work is the advancement of neural-network-based representations of quantum many-body states. By employing state-of-the-art network architectures like Transformers and combining them with physical constructions such as determinants, Pfaffians and Gutzwiller-projection, NQS are extended to simulate large two-dimensional fermionic single- and multi-band systems with high accuracy and beyond the capabilities of conventional methods. In addition, the thesis explores how quantum simulators based on ultracold atoms in optical lattices can be leveraged to study models directly relevant to strongly correlated materials -- e.g. the multi-band model of cuprate superconductors -- as well as proposes strategies to probe superconductivity in this setting. Furthermore, hybrid approaches that combine NQS with data from quantum simulators are developed. This synergy allows for improved optimization and direct comparison between theory and experiment. These methodological developments are applied to investigate two fundamental questions in high-temperature superconductivity: On the one hand, the work proposes a microscopic mechanism based on Feshbach resonances and tests this hypothesis extensively in a model system relevant to cuprates, nickelates and heavy fermion materials. On the other hand, it develops systematic approaches to derive effective low-energy models from more complex systems like multi-band models or electron-phonon coupled systems, shining light on the timely question which single-band models capture the physics of high-temperature superconductors like cuprate or nickelate materials. Overall, the thesis demonstrates how combining machine learning and quantum simulation provides powerful tools for understanding strongly correlated quantum matter.