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Stijn De Baerdemacker

Publications and source records attributed to Stijn De Baerdemacker.

At least 19 recordsLinked to original sources

Max Cut graph driven quantum circuit design for geometrically frustrated planar spin systems with spin glass like energy landscapes

Finding the ground state of geometrically frustrated spin systems is a challenging problem with broad implications. Many hard optimization problems, including NP-complete problems, can be mapped, for instance, to frustrated Ising models, where competing interactions produce rugged, spin glass like energy landscapes. The difficulty is particularly pronounced in the weak-field regime, where geometrical frustration dominates, and the spectral gap becomes exponentially small, making it hard to identify the true ground state. In this work, we consider planar frustrated lattices constructed from the triangular motif, the minimal unit of geometrical frustration. We present a graph-based approach that allows for accurate state initialization of a frustrated triangular spin lattice with up to 20 sites while avoiding barren plateaus. To optimize circuit efficiency and trainability, we employ a clustering strategy that organizes qubits into distinct groups based on the maximum cut technique, which divides the lattice into two maximally disconnected subsets. We provide evidence that this Max Cut based lattice division offers a robust framework for optimizing circuit design and effectively modeling frustrated systems at polynomial cost. All simulations are performed within the variational quantum eigensolver (VQE) formalism, the current paradigm for noisy intermediate-scale quantum (NISQ) devices, but can be extended beyond. Our results underscore the potential of hybrid quantum classical methods in addressing complex optimization problems.

cond-mat.dis-nn

Almost Bayesian: The Fractal Dynamics of Stochastic Gradient Descent

We show that the behavior of stochastic gradient descent is related to Bayesian statistics by showing that SGD is effectively diffusion on a fractal landscape, where the fractal dimension can be accounted for in a purely Bayesian way. By doing this we show that SGD can be regarded as a modified Bayesian sampler which accounts for accessibility constraints induced by the fractal structure of the loss landscape. We verify our results experimentally by examining the diffusion of weights during training. These results offer insight into the factors which determine the learning process, and seemingly answer the question of how SGD and purely Bayesian sampling are related.

cs.LG

Spin-Generator Coordinate Method for Electronic Structure

We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an important generator coordinate responsible for strong static electron correlation that is associated with bond-breaking processes. Spin-constrained Unrestricted HF (c-UHF) states are used to define a manifold of basis states for the Hill-Wheeler equations, which are discretized and solved as a non-orthogonal configuration interaction (NOCI) expansion. The method was tested on two-electron systems that are dominated by static and-or dynamic correlations. In a minimal basis set for H2, the resulting GCM quickly captures the ground-state full configuration interaction energy with just a few c-UHF states, whereas second-order perturbation theory on top of the GCM is needed to recover over 90% of the correlation energy in the cc-pVDZ basis set.

physics.chem-ph

Spin-Symmetry Projected constrained Unrestricted Hartree-Fock

We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores the broken spin symmetry inherent in spin-constrained-UHF determinants by employing a non-orthogonal Configuration Interaction (NOCI) projection method. This method includes all possible configurations in spin space compatible with a Clebsch-Gordon recoupling scheme in a NOCI calculation. The tunable one-pair-at-a-time characteristics of the symmetry-breaking process in c-UHF allow us to reduce the computational costs of full projection. SPcUHF is tested on 4-, 6-, and 8-electron systems that exhibit dominant static and/or dynamic correlations.

quant-ph

Singlet Geminal Wavefunctions

Wavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when the chemistry is determined by $d$- or $f-$electrons. A set of two-electron forms are considered as explicit couplings of second-quantized operators to open-shell singlets. Geminal wavefunctions are constructed and their structure is elaborated. Numerical results for small model systems clearly demonstrate improvement over closed-shell singlet pairs.

physics.chem-ph

Geminal theory within the seniority formalism and bi-variational principle

We present an overview of the mathematical structure of geminal theory within the seniority formalism and bi-variational principle. Named after the constellation, geminal wavefunctions provide the mean-field like representation of paired-electron wavefunctions in quantum chemistry, tying in with the Lewis picture of chemical bonding via electron pairs. Unfortunately, despite its mean-field product wave function description, the computational cost of computing geminal wavefunctions is dominated by the permanent overlaps with Slater determinant reference states. We review recent approaches to reduce the factorial scaling of the permanent, and present the bi-variational principle as a consistent framework for the projected Schrödinger Equation and the computation of reduced density matrices.

physics.chem-ph

Modular Cluster Circuits for the Variational Quantum Eigensolver

The variational quantum eigensolver (VQE) algorithm recently became a popular method to compute quantum chemical properties of molecules on noisy intermediate scale quantum (NISQ) devices. In order to avoid noise accumulation from the NISQ device in the circuit, it is important to keep the so-called quantum depth of the circuit at a minimum, defined as the minimum number of quantum gates that need to be operated sequentially. In the present work, we introduce a modular 2-qubit cluster circuit that allows for the design of a shallow-depth quantum circuit compared to previously proposed architectures without loss of chemical accuracy. Moreover, by virtue of the simplicity of the cluster circuit, it is possible to assign a valence bond chemical interpretation to the cluster circuit. The design was tested on the H2, (H2)2 and LiH molecules, as well as the finite-size transverse-field Ising model, as the latter provides additional insights in the construction of the circuit in a resonating valence bond picture.

quant-ph

Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model

We present a mathematical analysis of the spin-constrained Hartree-Fock solutions (CHF) of the 2-site Hubbard model. The analysis sheds light on the spin symmetry breaking process around the Coulson-Fischer point. CHF states are useful as input states for the Generator Coordinate Method (GCM) in which CHF states can be used as a basis for multiconfigurational calculations in the Hill-Wheeler equations. The spin degree of freedom provides the generator coordinate in the GCM related to static electron correlation.

cond-mat.str-el

Bivariational Principle for an Antisymmetrized Product of Nonorthogonal Geminals Appropriate for Strong Electron Correlation

We develop a bivariational principle for an antisymmetric product of nonorthogonal geminals. Special cases reduce to the antisymmetric product of strongly-orthogonal geminals (APSG), the generalized valence bond-perfect pairing (GVB-PP), and the antisymmetrized geminal power (AGP) wavefunctions. The presented method employs wavefunctions of the same type as Richardson-Gaudin (RG) states, but which are not eigenvectors of a model Hamiltonian which would allow for more freedom in the mean-field. The general idea is to work with the same state in a primal picture in terms of pairs, and in a dual picture in terms of pair-holes. This leads to an asymmetric energy expression which may be optimized bivariationally, and is strictly variational when the two representations are consistent. The general approach may be useful in other contexts, such as for computationally feasible variational coupled-cluster methods.

physics.chem-ph

Conjectured $DXZ$ decompositions of a unitary matrix

For any unitary matrix there exists a ZXZ decomposition, according to a theorem by Idel and Wolf. For any even-dimensional unitary matrix there exists a block-ZXZ decomposition, according to a theorem by Führ and Rzeszotnik. We conjecture that these two decompositions are merely special cases of a set of decompositions, one for every divisor of the matrix dimension. For lack of a proof, we provide an iterative Sinkhorn algorithm to find an approximate numerical decomposition.

quant-ph

The seniority quantum number in Tensor Network States

We employ tensor network methods for the study of the seniority quantum number - defined as the number of unpaired electrons in a many-body wave function - in molecular systems. Seniority-zero methods recently emerged as promising candidates to treat strong static correlations in molecular systems, but are prone to deficiencies related to dynamical correlation and dispersion. We systematically resolve these deficiencies by increasing the allowed seniority number using tensor network methods. In particular, we investigate the number of unpaired electrons needed to correctly describe the binding of the neon and nitrogen dimer and the $D_{6h}$ symmetry of benzene.

physics.chem-ph

The decomposition of an arbitrary $2^w\times 2^w$ unitary matrix into signed permutation matrices

Birkhoff's theorem tells that any doubly stochastic matrix can be decomposed as a weighted sum of permutation matrices. A similar theorem reveals that any unitary matrix can be decomposed as a weighted sum of complex permutation matrices. Unitary matrices of dimension equal to a power of~2 (say $2^w$) deserve special attention, as they represent quantum qubit circuits. We investigate which subgroup of the signed permutation matrices suffices to decompose an arbitrary such matrix. It turns out to be a matrix group isomorphic to the extraspecial group {\bf E}$_{2^{2w+1}}^+$ of order $2^{2w+1}$. An associated projective group of order $2^{2w}$ equally suffices.

math-ph

The Birkhoff theorem for unitary matrices of prime-power dimension

The unitary Birkhoff theorem states that any unitary matrix with all row sums and all column sums equal unity can be decomposed as a weighted sum of permutation matrices, such that both the sum of the weights and the sum of the squared moduli of the weights are equal to unity. If the dimension~$n$ of the unitary matrix equals a power of a prime $p$, i.e.\ if $n=p^w$, then the Birkhoff decomposition does not need all $n!$ possible permutation matrices, as the epicirculant permutation matrices suffice. This group of permutation matrices is isomorphic to the general affine group GA($w,p$) of order only $p^w(p^w-1)(p^w-p)...(p^w-p^{w-1}) \ll \left( p^w \right)!$.

math-ph

Integrable spin-1/2 Richardson-Gaudin XYZ models in an arbitrary magnetic field

We establish the most general class of spin-1/2 integrable Richardson-Gaudin models including an arbitrary magnetic field, returning a fully anisotropic (XYZ) model. The restriction to spin-1/2 relaxes the usual integrability constraints, allowing for a general solution where the couplings between spins lack the usual antisymmetric properties of Richardson-Gaudin models. The full set of conserved charges are constructed explicitly and shown to satisfy a set of quadratic equations, allowing for the numerical treatment of a fully anisotropic central spin in an external magnetic field. While this approach does not provide expressions for the exact eigenstates, it allows their eigenvalues to be obtained, and expectation values of local observables can then be calculated from the Hellmann-Feynman theorem.

math-ph

Spin polarization through Floquet resonances in a driven central spin model

Adiabatically varying the driving frequency of a periodically-driven many-body quantum system can induce controlled transitions between resonant eigenstates of the time-averaged Hamiltonian, corresponding to adiabatic transitions in the Floquet spectrum and presenting a general tool in quantum many-body control. Using the central spin model as an application, we show how such controlled driving processes can lead to a polarization-based decoupling of the central spin from its decoherence-inducing environment at resonance. While it is generally impossible to obtain the exact Floquet Hamiltonian in driven interacting systems, we exploit the integrability of the central spin model to show how techniques from quantum quenches can be used to explicitly construct the Floquet Hamiltonian in a restricted many-body basis and model Floquet resonances.

cond-mat.str-el

Method For Making 2-Electron Response Reduced Density Matrices Approximately N-representable

In methods like geminal-based approaches or coupled cluster that are solved using the projected Schrödinger equation, direct computation of the 2-electron reduced density matrix (2-RDM) is impractical and one falls back to a 2-RDM based on response theory. However, the 2-RDMs from response theory are not $N$-representable. That is, the response 2-RDM does not correspond to an actual physical $N$-electron wave function. We present a new algorithm for making these non-$N$-representable 2-RDMs approximately $N$-representable, i.e. it has the right symmetry and normalization and it fulfills the $P$-, $Q$- and $G$-conditions. Next to an algorithm which can be applied to any 2-RDM, we have also developed a 2-RDM optimization procedure specifically for seniority-zero 2-RDMs. We aim to find the 2-RDM with the right properties that is the closest (in the sense of the Frobenius norm) to the non-N-representable 2-RDM by minimizing the square norm of the difference between the initial 2-RDM and the targeted 2-RDM under the constraint that the trace is normalized and the 2-RDM, $Q$- and $G$-matrices are positive semidefinite, i.e. their eigenvalues are non-negative. Our method is suitable for fixing non-N-respresentable 2-RDMs which are close to being N-representable. Through the N-representability optimization algorithm we add a small correction to the initial 2-RDM such that it fulfills the most important N-representability conditions.

quant-ph

A variational method for integrability-breaking Richardson-Gaudin models

We present a variational method for approximating the ground state of spin models close to (Richardson-Gaudin) integrability. This is done by variationally optimizing eigenstates of integrable Richardson-Gaudin models, where the toolbox of integrability allows for an efficient evaluation and minimization of the energy functional. The method is shown to return exact results for integrable models and improve substantially on perturbation theory for models close to integrability. For large integrability-breaking interactions, it is shown how (avoided) level crossings necessitate the use of excited states of integrable Hamiltonians in order to accurately describe the ground states of general non-integrable models.

cond-mat.str-el

Richardson-Gaudin Configuration-Interaction for nuclear pairing correlations

Background: The nuclear many-body system is a strongly correlated quantum system, posing serious challenges for perturbative approaches starting from uncorrelated reference states. The last decade has witnessed considerable progress in the accurate treatment of pairing correlations, one of the major components in medium-sized nuclei, reaching accuracies below the 1% level of the correlation energy. Purpose: Development of a quantum many-body method for pairing correlations that is (a) competitive in the 1% error range, and (b) can be systematically improved with a fast (exponential) convergence rate. Method: The present paper capitalizes upon ideas from Richardson-Gaudin integrability. The proposed method is a two-step approach. The first step consists of the optimization of a Richardson-Gaudin ground state as variational trial state. At the second step, the complete set of excited states on top of this Richardson-Gaudin ground state is used as an optimal basis for a Configuration Interaction method in an increasingly large effective Hilbert space. Results: The performance of the variational Richardson-Gaudin (varRG) and Richardson-Gaudin Configuration Interaction (RGCI) method is benchmarked against exact results using an effective $G$-matrix interaction for the Sn region. The varRG already reaches accuracies around the 1% level of the correlation energies, and the RGCI step sees an additional improvement scaling exponentially with the size of the effective Hilbert space. Conclusions: The Richardson-Gaudin models of integrability provide an optimized complete basis set for pairing correlations.

nucl-th