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Vladislav Pokorný

Publications and source records attributed to Vladislav Pokorný.

At least 19 recordsLinked to original sources

Correlated States in Quantum Dot Clusters Coupled to a Common Superconductor

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.

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Scalable Effective Models for Superconducting Nanostructures: Applications to Double, Triple, and Quadruple Quantum Dots

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 \emph{Padé} 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.

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Negative differential conductance in triangular molecular assemblies

We report the creation and characterization of a molecular-scale negative differential conductance (NDC) device by assembling a triangular trimer of 4,5,9,10-tetrabromo-1,3,6,8-tetraazapyrene (TBTAP) molecules on a superconducting Pb(111) substrate. Using low-temperature scanning tunneling spectroscopy, we observe robust NDC behavior manifesting as a decrease in current with increasing voltage between 0.7-0.9 V arising from the interplay of Coulomb blockade and strong inter-molecular capacitive coupling within the molecular cluster. Gate-controlled charging and discharging processes are directly visualized via two-dimensional differential conductance mapping, which reveals the emergence of Coulomb rings and spatial regions of NDC. Theoretical modeling using a three-impurity Anderson model and master equation approach quantitatively reproduces the experimental observations and demonstrates that the NDC emerges purely from electron correlations, independent of the underlying superconductivity. By tuning the geometry to a hexamer structure, we further show that cluster topology provides versatile control over electronic properties at the molecular scale. These results establish a functional platform for implementing multifunctional molecular devices and highlight a strategy toward programmable and scalable nanoelectronics.

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Nanoscale Control of Quantum States in Radical Molecules on Superconducting Pb(111)

Magnetic impurities on superconductors present a viable platform for building advanced applications in quantum technologies. However, a controlled manipulation of their quantum states continues to pose a significant challenge, hindering the progress in the field. Here we show the manipulation of magnetic states in the radical molecule 4,5,9,10-tetrabromo-1,3,6,8-tetraazapyrene (TBTAP) on a Pb(111) superconducting surface using low-temperature scanning tunneling microscopy. Tunneling spectra reveal Yu-Shiba-Rusinov (YSR) states near the Fermi energy in isolated molecules. A quantum phase transition from singlet to doublet ground state is induced by changing the tip-molecule distance. Additionally, the presence of a second TBTAP molecule allows tuning of the YSR state position by altering the relative distance and can induce splitting of the YSR states for certain orientations. The construction of molecular chains up to pentamers shows periodic arrangements of charged and neutral molecules, with even-numbered chains forming a charged dimer structure at one end. Information can be encoded in these chains by switching the dimer position. These findings elucidate interactions between molecular assemblies and superconducting substrates, paving the way for advanced quantum-state engineering.

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Failure of the Baym-Kadanoff construction to match consistently quantum dynamics with thermodynamic critical behavior

We disclose a serious deficiency of the Baym-Kadanoff construction of thermodynamically consistent conserving approximations. There are two vertices in this scheme: dynamical and conserving. The divergence of each indicates a phase instability. We show that each leads to incomplete and qualitatively different behavior at different critical points. The diagrammatically controlled dynamical vertex from the Schwinger-Dyson equation does not obey the Ward identity and cannot be continued beyond its singularity. The standardly used dynamical vertex alone cannot, hence, conclusively decide about the stability of the high-temperature phase. On the other hand, the divergence in the conserving vertex, obeying the conservation laws, does not invoke critical behavior of the spectral function and the specific heat. Moreover, the critical behavior of the conserving vertex may become spurious in low-dimensional systems. Consequently, the description of the critical behavior of correlated electrons becomes consistent and reliable only if the fluctuations of the order parameter in the conserving vertex lead to a divergence coinciding with that of the dynamical one.

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Effective low-energy models for superconducting impurity systems

We present two complementary methods to calculate the Andreev bound state energies of a single-level quantum dot connected to superconducting leads described by the superconducting impurity Anderson model. The first method, which is based on a mapping to a low-energy model, can be utilized to extract the Andreev bound state energies from finite-temperature, imaginary-time quantum Monte Carlo data without the necessity of any analytic continuation technique. The second method maps the full model on an exactly solvable superconducting atomic limit with renormalized parameters. As such, it represents a fast and reliable method for a quick scan of the parameter space. We demonstrate that after adding a simple band correction this method can provide predictions for measurable quantities, including the Josephson current, that are in a solid quantitative agreement with precise results obtained by the numerical renormalization group and quantum Monte Carlo.

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Generalized atomic limit of a double quantum dot coupled to superconducting leads

We present an exactly solvable effective model of a double quantum dot coupled to superconducting leads. This model is a generalization of the well-known superconducting atomic limit approximation of the paradigmatic superconducting impurity Anderson model. However, in contrast to the standard atomic limit and other effective models, it gives quantitatively correct predictions for the quantum phase transition boundaries, subgap bound states as well as Josephson supercurrent in a broad range of parameters including experimentally relevant regimes. The model allows fast and reliable parameter scans important for the preparation and analysis of experiments which are otherwise inaccessible by more precise but computational heavy methods such as quantum Monte Carlo or the numerical renormalization group. The scans also allowed us to identify and investigate new previously unnoticed phase diagram regimes. We provide a thorough analysis of the strengths and limitations of the effective model and benchmark its predictions against numerical renormalization group results.

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Evolution of the Andreev bands in the half-filled superconducting periodic Anderson model

We employ the periodic Anderson model with superconducting correlations in the conduction band at half filling to study the behavior of the in-gap bands in a heterostructure consisting of a molecular layer deposited on the surface of a conventional superconductor. We use the dynamical mean-field theory to map the lattice model on the superconducting single impurity model with self-consistently determined bath and use the continuous-time hybridization expansion (CT-HYB) quantum Monte Carlo and the iterative perturbation theory (IPT) as solvers for the impurity problem. We present phase diagrams for square and triangular lattice that both show two superconducting phases that differ by the sign of the induced pairing, in analogy to the $0$ and $π$ phases of the superconducting single impurity Anderson model and discuss the evolution of the spectral function in the vicinity of the transition. We also discuss the failure of the IPT for superconducting models with spinful ground state and the behavior of the average expansion order of the CT-HYB simulation.

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Spectral and transport properties of a half-filled Anderson impurity coupled to phase-biased superconducting and metallic leads

We derive and apply a general scheme for mapping a setup consisting of a half-filled single level quantum dot coupled to one normal metallic and two superconducting phase-biased leads onto an ordinary half-filled single impurity Anderson model with single modified tunneling density of states. The theory allows for the otherwise unfeasible application of the standard numerical renormalization group and enables to obtain phase-dependent local spectral properties as well as phase-dependent induced pairing and Josephson current. The resulting transport properties match well with the numerically exact continuous-time hybridization-expansion quantum Monte Carlo. For weakly coupled normal electrode, the spectral properties can be interpreted in terms of normal-electrode-broadened Andreev bound states with phase-dependent position analogous to the superconducting Anderson model, which coexist in the $π$-like phase with a Kondo peak whose phase-dependent Kondo temperature follows the form conjectured previously in Domański et al., Phys.~Rev.~B {\bf 95}, 045104 (2017)

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Footprints of impurity quantum phase transitions in quantum Monte Carlo statistics

Interacting single-level quantum dot connected to BCS superconducting leads represents a well-controllable system to study the interplay between the correlation effects and the electron pairing that can result in a $0-π$ (singlet-doublet) quantum phase transition. The physics of this system can be well described by the impurity Anderson model. We present an analysis of the statistics of the perturbation expansion order of the continuous-time hybridization expansion quantum Monte Carlo algorithm in the vicinity of such a first-order impurity quantum phase transition. By calculating the moments of the histograms of the expansion order which deviate from the ideal Gaussian shape, we provide an insight into the thermodynamic mixing of the two phases at low but finite temperatures which is reflected in the bimodal nature of the histograms.

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Curie-Weiss susceptibility in strongly correlated electron systems

The genesis of the Curie-Weiss magnetic response observed in most transition metals that are Fermi liquids at low temperatures has been an enigma for decades and has not yet been fully explained from microscopic principles. We show on the single-impurity Anderson model how the quantum dynamics of strong electron correlations leads to the Curie-Weiss magnetic susceptibility sufficiently above the Kondo temperature. Such behavior has not yet been demonstrated and can be observed only when the bare interaction is substantially screened (renormalized) and a balance between quantum and thermal fluctuations is kept. We set quantitative criteria for the existence of the Curie-Weiss law.

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Practical Guide to Quantum Phase Transitions in Quantum-Dot-Based Tunable Josephson Junctions

Quantum dots attached to BCS superconducting leads exhibit a $0-π$ impurity quantum phase transition, which can be experimentally controlled either by the gate voltage or by the superconducting phase difference. For the pertinent superconducting single-impurity Anderson model, we newly present two simple analytical formulae describing the position of the phase boundary in parameter space for the weakly correlated and Kondo regime, respectively. Furthermore, we show that the two-level approximation provides an excellent description of the low temperature physics of superconducting quantum dots near the phase transition. We discuss reliability and mutual agreement of available finite temperature numerical methods (Numerical Renormalization Group and Quantum Monte Carlo) and suggest a novel approach for efficient determination of the quantum phase boundary from measured finite temperature data. Our results enable fast and efficient, yet reliable characterization and design of such nanoscopic tunable Josephson junction devices.

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Strongly correlated electrons: Analytic mean-field theories with two-particle self-consistency

A two-particle self-consistency is rarely part of mean-field theories. It is, however, essential for avoiding spurious critical transitions and unphysical behavior. We present a general scheme for constructing analytically controllable approximations with self-consistent equations for the two-particle vertices based on the parquet equations. We explain in detail how to reduce the full set of parquet equations not to miss quantum criticality in strong coupling. We further introduce a decoupling of convolutions of the dynamical variables in the Bethe-Salpeter equations to make them analytically solvable. We connect the self-energy with the two-particle vertices to satisfy the Ward identity and the Schwinger-Dyson equation. We discuss the role of the one-particle self-consistency in making the approximations reliable in the whole spectrum of the input parameters. We demonstrate the general construction on the simplest static approximation that we apply to the Kondo behavior of the single-impurity Anderson model.

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Second Order Perturbation Theory for a Superconducting Double Quantum Dot

We extend our approach based on the second order perturbation theory in the Coulomb interaction recently developed for quantum dots coupled to superconducting leads to the superconducting double quantum dot setups. Using our perturbative method we evaluate several single-particle quantities such as on-dot induced gap and generalized occupations together with the Andreev in-gap spectra and compare them with numerically exact results from the Numerical Renormalization Group and Quantum Monte Carlo finding a very good correspondence for not too strongly correlated regimes. Thus we can offer in a wide parameter range this method as an efficient and reliable alternative to the heavy numerical tools exclusively used so far for the description of such experimentally relevant systems.

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Correlation effects in superconducting quantum dot systems

We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths to study the interplay between the proximity induced electron pairing and the local Coulomb interaction. We show how to solve the model using the continuous-time hybridization-expansion quantum Monte Carlo method. The results obtained for experimentally relevant parameters are compared with results of self-consistent second order perturbation theory as well as with the numerical renormalization group method.

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Mean-field approximation for thermodynamic and spectral functions of correlated electrons: Strong-coupling and arbitrary band filling

We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced parquet equations. It is a static local approximation of the two-particle irreducible vertex, the kernel of a potentially singular Bethe-Salpeter equation. The effective interaction enters the Ward identity from which a thermodynamic self-energy, renormalizing the one-electron propagators, is determined. The dynamical Schwinger-Dyson equation with the thermodynamic propagators is then used to calculate the spectral properties. The thermodynamic and spectral properties of correlated electrons are in this way determined on the same footing and in a consistent manner. Such a mean-field approximation is analytically controllable and free of unphysical behavior and spurious phase transitions. We apply the construction to the asymmetric Anderson impurity and the Hubbard models in the strong-coupling regime.

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Josephson-phase-controlled interplay between correlation effects and electron pairing in a three-terminal nanostructure

We study the subgap spectrum of the interacting single-level quantum dot coupled between two superconducting reservoirs, forming the Josephson-type circuit, and additionally hybridized with a metallic normal lead. This system allows for the phase-tunable interplay between the correlation effects and the proximity-induced electron pairing resulting in the singlet-doublet (0-$π$) crossover and the phase-dependent Kondo effect. We investigate the spectral function, induced local pairing, Josephson supercurrent, and Andreev conductance in a wide range of system parameters by the numerically exact Numerical Renormalization Group and Quantum Monte Carlo calculations along with perturbative treatments in terms of the Coulomb repulsion and the hybridization term. Our results address especially the correlation effects reflected in dependencies of various quantities on the local Coulomb interaction strength as well as on the coupling to the normal lead. We quantitatively establish the phase-dependent Kondo temperature $\log T_{K}(ϕ)\propto\cos^{2}(ϕ/2)$ and show that it can be read off from the half-width of the zero-bias enhancement in the Andreev conductance in the doublet phase, which can be experimentally measured by the tunneling spectroscopy.

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Thermodynamically consistent description of criticality in models of correlated electrons

Criticality in models of correlated electrons emerges in proximity of a low-temperature singularity in a two-particle Green function. Such singularities are generally related to a symmetry breaking of the one-particle self-energy. A consistent description demands that the symmetry breaking in the self-energy emerges at the critical point of the respective two-particle function. This cannot easily be achieved in models of correlated electrons, since there are two ways connecting one- and two-electron functions that cannot be made fully equivalent in approximations. We present a general construction of diagrammatic two-particle approximations consistent with the one-particle functions so that both produce qualitatively the same quantum critical behavior in thermodynamically equivalent descriptions. The general scheme is applied on the single-impurity Anderson model to derive qualitatively the same Kondo critical scale from the spectral function and the magnetic susceptibility.

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