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We describe a numerical algorithm for approximating the equilibrium-reduced density matrix and the effective (mean force) Hamiltonian for a set of system spins coupled strongly to a set of bath spins when the total system (system+bath) is held in canonical thermal equilibrium by weak coupling with a "super-bath". Our approach is a generalization of now standard typicality algorithms for computing the quantum expectation value of observables of bare quantum systems via trace estimators and Krylov subspace methods. In particular, our algorithm makes use of the fact that the reduced system density, when the bath is measured in a given random state, tends to concentrate about the corresponding thermodynamic averaged reduced system density. Theoretical error analysis and numerical experiments are given to validate the accuracy of our algorithm. Further numerical experiments demonstrate the potential of our approach for applications including the study of quantum phase transitions and entanglement entropy for long-range interaction systems.

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Nowadays, data are richly accessible to accumulate, and the increasingly powerful capability with computing offers reasonable ease of handling big data. This remarkable scenario leads to a new way for solving some control problems which was previously hard to analyze and solve. In this paper, a new type of control methods, namely control with patterns (CWP), is proposed to handle data sets corresponding to nonlinear dynamical systems subject to a discrete control constraint set. For data sets of this kind, a new definition, namely exponential attraction on data sets, is proposed to describe nonlinear dynamical systems under consideration. Based on the data sets and parameterized Lyapunov functions, the problem for exponential attraction on data sets is converted to a pattern classification one. Furthermore, the controller design is proposed accordingly, where the pattern classification function is used to decide which control element in the control set should be employed. Illustrative examples are given to show the effectiveness of the proposed CWP.

Quantum communication technologies will play an important role in quantum information processing in the near future as we network devices together. However, their implementation is still a challenging task due to both loss and gate errors. Quantum error correction codes are one important technique to address this issue. In particular, the Quantum Reed-Solomon codes are known to be quite efficient for quantum communication tasks. The high degree of physical resources required, however, makes such a code difficult to use in practice. A recent technique called quantum multiplexing has been shown to reduce resources by using multiple degrees of freedom of a photon. In this work, we propose a method to decompose multi-controlled gates using fewer $\rm{CX}$ gates via this quantum multiplexing technique. We show that our method can significantly reduce the required number of $\rm{CX}$ gates needed in the encoding circuits for the quantum Reed-Solomon code. Our approach is also applicable to many other quantum error correction codes and quantum algorithms, including Grovers and quantum walks.

We develop a new method that improves the efficiency of equation-by-equation algorithms for solving polynomial systems. Our method is based on a novel geometric construction, and reduces the total number of homotopy paths that must be numerically continued. These improvements may be applied to the basic algorithms of numerical algebraic geometry in the settings of both projective and multiprojective varieties. Our computational experiments demonstrate significant savings obtained on several benchmark systems. We also present an extended case study on maximum likelihood estimation for rank-constrained symmetric $n\times n$ matrices, in which multiprojective $u$-generation allows us to complete the list of ML degrees for $n\le 6.$

The Volume-Averaged Navier-Stokes equations are used to study fluid flow in the presence of fixed or moving solids such as packed or fluidized beds. We develop a high-order finite element solver using both forms A and B of these equations. We introduce tailored stabilization techniques to prevent oscillations in regions of sharp gradients, to relax the Ladyzhenskaya-Babuska-Brezzi inf-sup condition, and to enhance the local mass conservation and the robustness of the formulation. We calculate the void fraction using the Particle Centroid Method. Using different drag models, we calculate the drag force exerted by the solids on the fluid. We implement the method of manufactured solution to verify our solver. We demonstrate that the model preserves the order of convergence of the underlying finite element discretization. Finally, we simulate gas flow through a randomly packed bed and study the pressure drop and mass conservation properties to validate our model.

Bilevel optimization has arisen as a powerful tool in modern machine learning. However, due to the nested structure of bilevel optimization, even gradient-based methods require second-order derivative approximations via Jacobian- or/and Hessian-vector computations, which can be costly and unscalable in practice. Recently, Hessian-free bilevel schemes have been proposed to resolve this issue, where the general idea is to use zeroth- or first-order methods to approximate the full hypergradient of the bilevel problem. However, we empirically observe that such approximation can lead to large variance and unstable training, but estimating only the response Jacobian matrix as a partial component of the hypergradient turns out to be extremely effective. To this end, we propose a new Hessian-free method, which adopts the zeroth-order-like method to approximate the response Jacobian matrix via taking difference between two optimization paths. Theoretically, we provide the convergence rate analysis for the proposed algorithms, where our key challenge is to characterize the approximation and smoothness properties of the trajectory-dependent estimator, which can be of independent interest. This is the first known convergence rate result for this type of Hessian-free bilevel algorithms. Experimentally, we demonstrate that the proposed algorithms outperform baseline bilevel optimizers on various bilevel problems. Particularly, in our experiment on few-shot meta-learning with ResNet-12 network over the miniImageNet dataset, we show that our algorithm outperforms baseline meta-learning algorithms, while other baseline bilevel optimizers do not solve such meta-learning problems within a comparable time frame.

We consider the additional entropy production (EP) incurred by a fixed quantum or classical process on some initial state $\rho$, above the minimum EP incurred by the same process on any initial state. We show that this additional EP, which we term the "mismatch cost of $\rho$", has a universal information-theoretic form: it is given by the contraction of the relative entropy between $\rho$ and the least-dissipative initial state $\varphi$ over time. We derive versions of this result for integrated EP incurred over the course of a process, for trajectory-level fluctuating EP, and for instantaneous EP rate. We also show that mismatch cost for fluctuating EP obeys an integral fluctuation theorem. Our results demonstrate a fundamental relationship between "thermodynamic irreversibility" (generation of EP) and "logical irreversibility" (inability to know the initial state corresponding to a given final state). We use this relationship to derive quantitative bounds on the thermodynamics of quantum error correction and to propose a thermodynamically-operationalized measure of the logical irreversibility of a quantum channel. Our results hold for both finite and infinite dimensional systems, and generalize beyond EP to many other thermodynamic costs, including nonadiabatic EP, free energy loss, and entropy gain.

Solving the time-dependent Schr\"odinger equation is an important application area for quantum algorithms. We consider Schr\"odinger's equation in the semi-classical regime. Here the solutions exhibit strong multiple-scale behavior due to a small parameter $\hbar$, in the sense that the dynamics of the quantum states and the induced observables can occur on different spatial and temporal scales. Such a Schr\"odinger equation finds many applications, including in Born-Oppenheimer molecular dynamics and Ehrenfest dynamics. This paper considers quantum analogues of pseudo-spectral (PS) methods on classical computers. Estimates on the gate counts in terms of $\hbar$ and the precision $\varepsilon$ are obtained. It is found that the number of required qubits, $m$, scales only logarithmically with respect to $\hbar$. When the solution has bounded derivatives up to order $\ell$, the symmetric Trotting method has gate complexity $\mathcal{O}\Big({ (\varepsilon \hbar)^{-\frac12} \mathrm{polylog}(\varepsilon^{-\frac{3}{2\ell}} \hbar^{-1-\frac{1}{2\ell}})}\Big),$ provided that the diagonal unitary operators in the pseudo-spectral methods can be implemented with $\mathrm{poly}(m)$ operations. When physical observables are the desired outcomes, however, the step size in the time integration can be chosen independently of $\hbar$. The gate complexity in this case is reduced to $\mathcal{O}\Big({\varepsilon^{-\frac12} \mathrm{polylog}( \varepsilon^{-\frac3{2\ell}} \hbar^{-1} )}\Big),$ with $\ell$ again indicating the smoothness of the solution.

This work proposes a hyper-reduction method for nonlinear parametric dynamical systems characterized by gradient fields such as (port-)Hamiltonian systems and gradient flows. The gradient structure is associated with conservation of invariants or with dissipation and hence plays a crucial role in the description of the physical properties of the system. Traditional hyper-reduction of nonlinear gradient fields yields efficient approximations that, however, lack the gradient structure. We focus on Hamiltonian gradients and we propose to first decompose the nonlinear part of the Hamiltonian, mapped into a suitable reduced space, into the sum of d terms, each characterized by a sparse dependence on the system state. Then, the hyper-reduced approximation is obtained via discrete empirical interpolation (DEIM) of the Jacobian of the derived d-valued nonlinear function. The resulting hyper-reduced model retains the gradient structure and its computationally complexity is independent of the size of the full model. Moreover, a priori error estimates show that the hyper-reduced model converges to the reduced model and the Hamiltonian is asymptotically preserved. Whenever the nonlinear Hamiltonian gradient is not globally reducible, i.e. its evolution requires high-dimensional DEIM approximation spaces, an adaptive strategy is performed. This consists in updating the hyper-reduced Hamiltonian via a low-rank correction of the DEIM basis. Numerical tests demonstrate the applicability of the proposed approach to general nonlinear operators and runtime speedups compared to the full and the reduced models.

This article presents methods to efficiently compute the Coriolis matrix and underlying Christoffel symbols (of the first kind) for tree-structure rigid-body systems. The algorithms can be executed purely numerically, without requiring partial derivatives as in unscalable symbolic techniques. The computations share a recursive structure in common with classical methods such as the Composite-Rigid-Body Algorithm and are of the lowest possible order: $O(Nd)$ for the Coriolis matrix and $O(Nd^2)$ for the Christoffel symbols, where $N$ is the number of bodies and $d$ is the depth of the kinematic tree. Implementation in C/C++ shows computation times on the order of 10-20 $\mu$s for the Coriolis matrix and 40-120 $\mu$s for the Christoffel symbols on systems with 20 degrees of freedom. The results demonstrate feasibility for the adoption of these algorithms within high-rate ($>$1kHz) loops for model-based control applications.

The Wigner-Smith (WS) time delay matrix relates a system's scattering matrix to its frequency derivative and gives rise to so-called WS modes that experience well-defined group delays when interacting with the system. For systems composed of nondispersive and lossless materials, the WS time delay matrix previously was shown to consist of volume integrals of energy-like densities plus correction terms that account for the guiding, scattering, or radiating characteristics of the system. This study extends the use of the WS time delay matrix to systems composed of dispersive and lossy materials. Specifically, it shows that such systems' WS time delay matrix can be expressed by augmenting the previously derived expressions with terms that account for the dispersive and lossy nature of the system, followed by a transformation that disentangles effects of losses from time delays. Analytical and numerical examples demonstrate the new formulation once again allows for the construction of frequency stable WS modes that experience well-defined group delays upon interacting with a system.

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