arXiv:2511.23277 · Physical review. B./Physical review. B
Exchange interaction in gate-defined quantum dots beyond the Hubbard model
Alexander Willmes, Patrick Bethke, M. Mohamed El Kordy Shehata, George Simion, M. A. Wolfe, Tim Botzem, Robert P. G. McNeil, Julian Ritzmann, Arne Ludwig, Andreas D. Wieck, Dieter Schuh, Dominique Bougeard, Hendrik Bluhm
cond-mat.mes-hallquant-phSubmitted Nov 28, 2025• Announced Dec 1, 2025• 0 citations
A quantitative description of the exchange interaction in quantum dots is relevant for modeling gate operations of spin qubits. By measuring the amplitude and frequency of exchange-driven qubit state oscillations, we measure the detuning dependence of the exchange coupling in a GaAs double quantum dot over three orders of magnitude. Both 1D and 3D full configuration interaction simulations can replicate the observed behavior. Extending a Hubbard model by including excited states increases the range of detuning where it provides a good fit, thus elucidating the underlying physics.
A quantitative description of the exchange interaction in quantum dots is relevant for modeling gate operations of spin qubits. By measuring the amplitude and frequency of exchange-driven qubit state oscillations, we measure the detuning dependence of the exchange coupling in a GaAs double quantum dot over three orders of magnitude. Both 1D and 3D full configuration interaction simulations can replicate the observed behavior. Extending a Hubbard model by including excited states increases the range of detuning where it provides a good fit, thus elucidating the underlying physics.
We consider qubit coupling resulting from the capacitive coupling between two double quantum dot (DQD) singlet-triplet qubits. Calculations of the coupling when the two DQDs are detuned symmetrically or asymmetrically are performed using a full configuration interaction (CI). The full CI reveals behavior that is not observed by more commonly used approximations such as Heitler London or Hund Mulliken, particularly related to the operation of both DQDs in the (0,2) charge sector. We find that there are multiple points in detuning space where a two-qubit entangling gate can be realized, and that tradeoffs between coupling magnitude and sensitivity to fluctuations in detuning make a case for operating the gate in the (0,2) regime not commonly considered.
Superexchange is one of the vital resources to realize long-range interaction between distant spins for large-scale quantum computing. Recent experiments have demonstrated coherent oscillations between logical states defined by remote spins whose coupling is given by the superexchange interaction mediated by central spins. Excavating the potential of superexchange requires a full understanding of the interaction in terms of control parameters, which is still lacking in literature. Here, using full configuration interaction calculations, we study a two-electron system in a linear triple-quantum-dot device in which the left and right dots are occupied by a single electron each, whose spin states are defined as qubits. The numerical nature of the full configuration interaction calculations allows access to the microscopic details of the quantum-dot confining potential and electronic wave functions, some of which are overlooked in the celebrated Hubbard model but turn out to be critical for the behavior of superexchange. Following experimental demonstrations of superexchange interactions, we focus on the detuning regime where the charge ground state yields an empty middle dot. We have found that, when the detunings at the left and right dots are leveled, the superexchange can exhibit a nonmonotonic behavior, which ranges from positive to negative values as a function of the middle-dot detuning. We further show that a larger relative detuning between the left and right dots causes the magnitude of the superexchange to increase (decrease) for an originally positive (negative) superexchange. We then proceed to show the results for a much larger left-right dot detuning. Using a Hubbard-like model, we present analytical expressions of the superexchange and have found that they conform well qualitatively with the numerical results. Our results suggest that even a simple configuration of delocalized two-electron states in a linear triple-quantum-dot device exhibits superexchange energy with nontrivial behaviors, which could have important applications in spin-based quantum computing.
Semiconductor quantum dot systems offer a promising platform for quantum computation. And these quantum computation candidates are normally based on spin or charge properties of electrons. In these systems, we focus on quantum computation based on electron spins since these systems has good scalability, long coherence times, and rapid gate operations. And this thesis focuses on building a theoretical description of quantum dot systems and the link between theory and experiments. In many quantum dot systems, exchange interactions are the primary mechanism used to control spins and generate entanglement. And exchange energies are normally positive, which limits control flexibility. However, recent experiments show that negative exchange interactions can arise in a linear three-dot system when a two-electron double quantum dot is exchange coupled to a larger quantum dot containing on the order of one hundred electrons. The origin of this negative exchange can be traced to the larger quantum dot exhibiting a spin triplet-like rather than singlet-like ground state. Here we show using a microscopic model based on the configuration interaction (CI) method that both triplet-like and singlet-like ground states are realized depending on the number of electrons. In the case of only four electrons, a full CI calculation reveals that triplet-like ground states occur for sufficiently large dots. These results hold for symmetric and asymmetric quantum dots in both Si and GaAs, showing that negative exchange interactions are robust in few-electron double quantum dots and do not require large numbers of electrons. Recent experiments also show the potential to utilize large quantum dots to mediate superexchange interaction and generate entanglement between distant spins. This opens up a possible mechanism for selectively coupling pairs of remote spins in a larger network of quantum dots. Taking advantage of this opportunity requires a deeper understanding of how to control superexchange interactions in these systems. Here, we consider a triple-dot system arranged in linear and triangular geometries. We use CI calculations to investigate the interplay of superexchange and nearest-neighbor exchange interactions as the location, detuning, and electron number of the mediating dot are varied. We show that superexchange processes strongly enhance and increase the range of the net spin-spin exchange as the dots approach a linear configuration. Furthermore, we show that the strength of the exchange interaction depends sensitively on the number of electrons in the mediator. Our results can be used as a guide to assist further experimental efforts towards scaling up to larger, two-dimensional quantum dot arrays.
We discuss the microscopic modeling of exchange interactions between double semiconductor quantum dots used as spin qubits. Starting from a reference full configuration interaction (CI) calculation for the two-particle wave functions, we build a reduced basis set of dressed states that can describe the ground-state singlets and triplets over the whole operational range with as few as 100 basis functions (as compared to a few thousands for the full CI). This enables fast explorations of the exchange interactions landscape as well as efficient time-dependent simulations. We apply this methodology to a double hole quantum dot in germanium and discuss the physics of exchange interactions in this system. We show that the net exchange splitting results from a complex interplay among interdot tunneling, Coulomb exchange, and correlations. We analyze, moreover, the effects of confinement, strains, and Rashba interactions on the anisotropic exchange and singlet-triplet mixings at finite magnetic field. We finally illustrate the relevance of this methodology for time-dependent calculations on a singlet-triplet qubit.
We predict large regions of the charge stability diagram using a multiband and multielectron configuration interaction model of a double quantum dot system. We account for many-body interactions within each quantum dot using full configuration interaction and solve for single-particle density operators. This allows charge states to be predicted more accurately than the extensively used classical capacitance model or the single-band Hubbard model. The resulting single-particle mixed states then serve as inputs into an atomic orbital picture that allows for the explicit calculation of the underlying Hubbard model parameters by performing the appropriate integrals. This numerical approach allows for arbitrary choices of electrostatic potential and gate geometry. A common assumption when calculating charge stability diagrams from the Hubbard model is that the charge stability diagrams are periodic, but we find that the tunnel couplings for valence electrons in dots with N=3 electrons are significantly enhanced when compared to single-electron dots. This difference is apparent in the charge stability diagram for higher occupancy Coulomb diamonds. We also quantitatively explore how the barrier gate strength and dot pitch impact this behavior. Our work should help improve the future realistic modeling of semiconductor-dot-based quantum circuits.
We describe in detail a full configuration interaction (CI) method designed to analyze systems of quantum dots. This method is capable of exploring large regions of parameter space, like more approximate approaches such as Heitler London and Hund Mulliken, though it is not limited to weakly coupled dots. In particular, this method is well-suited to the analysis of solid state quantum-dot-based qubits, and we consider the case of a double quantum dot (DQD) singlet-triplet qubit. Past analyses have used techniques which are either substantially restricted in the regimes they can be used, or device specific and unsuited to exploration of a large regions of parameter space. We analyze how the DQD exchange energy, which is central to the operation of qubit rotation gates, depends on a generic set of system parameters including magnetic field, DQD detuning, dot size, and dot separation. We discuss the implications of these results to the construction of real devices. We provide a benchmark of the CI by directly comparing results from the CI method with exact results for two electrons in a single parabolic potential (dot).