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Neural-network quantum states (NQS) has emerged as a powerful application of quantum-inspired deep learning for variational Monte Carlo methods, offering a competitive alternative to existing techniques for identifying ground states of quantum problems. A significant advancement toward improving the practical scalability of NQS has been the incorporation of autoregressive models, most recently transformers, as variational ansatze. Transformers learn sequence information with greater expressiveness than recurrent models, but at the cost of increased time complexity with respect to sequence length. We explore the use of the retentive network (RetNet), a recurrent alternative to transformers, as an ansatz for solving electronic ground state problems in $\textit{ab initio}$ quantum chemistry. Unlike transformers, RetNets overcome this time complexity bottleneck by processing data in parallel during training, and recurrently during inference. We give a simple computational cost estimate of the RetNet and directly compare it with similar estimates for transformers, establishing a clear threshold ratio of problem-to-model size past which the RetNet's time complexity outperforms that of the transformer. Though this efficiency can comes at the expense of decreased expressiveness relative to the transformer, we overcome this gap through training strategies that leverage the autoregressive structure of the model -- namely, variational neural annealing. Our findings support the RetNet as a means of improving the time complexity of NQS without sacrificing accuracy. We provide further evidence that the ablative improvements of neural annealing extend beyond the RetNet architecture, suggesting it would serve as an effective general training strategy for autoregressive NQS., Comment: 16 pages, 1 figure, to be submitted for peer-reviewed publication

Although quantum computing holds promise to accelerate a wide range of computational tasks, the quantum simulation of quantum dynamics as originally envisaged by Feynman remains the most promising candidate for achieving quantum advantage. A less explored possibility with comparably far-reaching technological applicability is the quantum simulation of classical nonlinear dynamics. Attempts to develop digital quantum algorithms based on the Koopman von Neumann formalism have met with challenges because of the necessary projection step from an infinite-dimensional Hilbert space to the finite-dimensional subspace described by a collection of qubits. This finitization produces numerical artifacts that limit solutions to very short time horizons. In this paper we review continuous-variable quantum computing (CVQC), which naturally avoids such obstacles, and a CVQC algorithm for KvN simulation of classical nonlinear dynamics is advocated. In particular, we present explicit gate synthesis for product-formula Hamiltonian simulation of anharmonic vibrational dynamics., Comment: 11 pages

In this work, we develop a computational framework that aims at simultaneously optimizing the shape and the slip velocity of an axisymmetric microswimmer suspended in a viscous fluid. We consider shapes of a given reduced volume that maximize the swimming efficiency, i.e., the (size-independent) ratio of the power loss arising from towing the rigid body of the same shape and size at the same translation velocity to the actual power loss incurred by swimming via the slip velocity. The optimal slip and efficiency (with shape fixed) are here given in terms of two Stokes flow solutions, and we then establish shape sensitivity formulas of adjoint-solution that provide objective function derivatives with respect to any set of shape parameters on the sole basis of the above two flow solutions. Our computational treatment relies on a fast and accurate boundary integral solver for solving all Stokes flow problems. We validate our analytic shape derivative formulas via comparisons against finite-difference gradient evaluations, and present several shape optimization examples.

Neural networks are increasingly recognized as a powerful numerical solution technique for partial differential equations (PDEs) arising in diverse scientific computing domains, including quantum many-body physics. In the context of time-dependent PDEs, the dominant paradigm involves casting the approximate solution in terms of stochastic minimization of an objective function given by the norm of the PDE residual, viewed as a function of the neural network parameters. Recently, advancements have been made in the direction of an alternative approach which shares aspects of nonlinearly parametrized Galerkin methods and variational quantum Monte Carlo, especially for high-dimensional, time-dependent PDEs that extend beyond the usual scope of quantum physics. This paper is inspired by the potential of solving Hamilton-Jacobi-Bellman (HJB) PDEs using Neural Galerkin methods and commences the exploration of nonlinearly parametrized trial functions for which the evolution equations are analytically tractable. As a precursor to the Neural Galerkin scheme, we present trial functions with evolution equations that admit closed-form solutions, focusing on time-dependent HJB equations relevant to finance.

Digital quantum simulation (DQS) of continuous-variable quantum systems in the position basis requires efficient implementation of diagonal unitaries approximating the time evolution operator generated by the potential energy function. In this work, we provide efficient implementations suitable for potential functions approximable by piecewise polynomials, with either uniform or adaptively chosen subdomains. For a fixed precision of approximation, we show how adaptive grids can significantly reduce the total gate count at the cost of introducing a small number of ancillary qubits. We demonstrate the circuit construction with both physically motivated and artificially designed potential functions, and discuss their generalizations to higher dimensions.

We present a new algorithm for incrementally updating the tensor train decomposition of a stream of tensor data. This new algorithm, called the {\em tensor train incremental core expansion} (TT-ICE) improves upon the current state-of-the-art algorithms for compressing in tensor train format by developing a new adaptive approach that incurs significantly slower rank growth and guarantees compression accuracy. This capability is achieved by limiting the number of new vectors appended to the TT-cores of an existing accumulation tensor after each data increment. These vectors represent directions orthogonal to the span of existing cores and are limited to those needed to represent a newly arrived tensor to a target accuracy. We provide two versions of the algorithm: TT-ICE and TT-ICE accelerated with heuristics (TT-ICE$^*$). We provide a proof of correctness for TT-ICE and empirically demonstrate the performance of the algorithms in compressing large-scale video and scientific simulation datasets. Compared to existing approaches that also use rank adaptation, TT-ICE$^*$ achieves $57\times$ higher compression and up to $95\%$ reduction in computational time., Comment: 26 pages, 10 figures, for the python code of TT-ICE and TT-ICE$^*$ algorithms see https://github.com/dorukaks/TT-ICE

Variational quantum algorithms (VQAs) utilize a hybrid quantum-classical architecture to recast problems of high-dimensional linear algebra as ones of stochastic optimization. Despite the promise of leveraging near- to intermediate-term quantum resources to accelerate this task, the computational advantage of VQAs over wholly classical algorithms has not been firmly established. For instance, while the variational quantum eigensolver (VQE) has been developed to approximate low-lying eigenmodes of high-dimensional sparse linear operators, analogous classical optimization algorithms exist in the variational Monte Carlo (VMC) literature, utilizing neural networks in place of quantum circuits to represent quantum states. In this paper we ask if classical stochastic optimization algorithms can be constructed paralleling other VQAs, focusing on the example of the variational quantum linear solver (VQLS). We find that such a construction can be applied to the VQLS, yielding a paradigm that could theoretically extend to other VQAs of similar form., Comment: To appear at the workshop on AI for Science: Progress and Promises at NeurIPS 2022

We propose a framework for discrete scientific data compression based on the tensor-train (TT) decomposition. Our approach is tailored to handle unstructured output data from discrete element method (DEM) simulations, demonstrating its effectiveness in compressing both raw (e.g. particle position and velocity) and derived (e.g. stress and strain) datasets. We show that geometry-driven "tensorization" coupled with the TT decomposition (known as quantized TT) yields a hierarchical compression scheme, achieving high compression ratios for key variables in these DEM datasets.

Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering molecules of large scale, which correspond to non-locally interacting quantum spin Hamiltonians consisting of sums of thousands or even millions of Pauli operators. In this work, we introduce scalable parallelization strategies to improve neural-network-based variational quantum Monte Carlo calculations for ab-initio quantum chemistry applications. We establish GPU-supported local energy parallelism to compute the optimization objective for Hamiltonians of potentially complex molecules. Using autoregressive sampling techniques, we demonstrate systematic improvement in wall-clock timings required to achieve CCSD baseline target energies. The performance is further enhanced by accommodating the structure of resultant spin Hamiltonians into the autoregressive sampling ordering. The algorithm achieves promising performance in comparison with the classical approximate methods and exhibits both running time and scalability advantages over existing neural-network based methods., Comment: 11 pages, 4 figures

Variational quantum Monte Carlo (VMC) combined with neural-network quantum states offers a novel angle of attack on the curse-of-dimensionality encountered in a particular class of partial differential equations (PDEs); namely, the real- and imaginary time-dependent Schr\"odinger equation. In this paper, we present a simple generalization of VMC applicable to arbitrary time-dependent PDEs, showcasing the technique in the multi-asset Black-Scholes PDE for pricing European options contingent on many correlated underlying assets.

This article aims to summarize recent and ongoing efforts to simulate continuous-variable quantum systems using flow-based variational quantum Monte Carlo techniques, focusing for pedagogical purposes on the example of bosons in the field amplitude (quadrature) basis. Particular emphasis is placed on the variational real- and imaginary-time evolution problems, carefully reviewing the stochastic estimation of the time-dependent variational principles and their relationship with information geometry. Some practical instructions are provided to guide the implementation of a PyTorch code. The review is intended to be accessible to researchers interested in machine learning and quantum information science., Comment: Review article

This article presents a new high-order accurate algorithm for finding a particular solution to a linear, constant-coefficient partial differential equation (PDE) by means of a convolution of the volumetric source function with the Green's function in complex geometries. Utilizing volumetric domain decomposition, the integral is computed over a union of regular boxes (lending the scheme compatibility with adaptive box codes) and triangular regions (which may be potentially curved near boundaries). Singular and near-singular quadrature is handled by converting integrals on volumetric regions to line integrals bounding a reference volume cell using cell mappings and elements of the Poincar\'e lemma, followed by leveraging existing one-dimensional near-singular and singular quadratures appropriate to the singular nature of the kernel. The scheme achieves compatibility with fast multipole methods (FMMs) and thereby optimal asymptotic complexity by coupling global rules for target-independent quadrature of smooth functions to local target-dependent singular quadrature corrections, and it relies on orthogonal polynomial systems on each cell for well-conditioned, high-order and efficient (with respect to number of required volume function evaluations) approximation of arbitrary volumetric sources. Our domain discretization scheme is naturally compatible with standard meshing software such as Gmsh, which are employed to discretize a narrow region surrounding the domain boundaries. We present 8th-order accurate results, demonstrate the success of the method with examples showing up to 12-digit accuracy on complex geometries, and, for static geometries, our numerical examples show well over $99\%$ of evaluation time of the particular solution is spent in the FMM step., Comment: 33 pages, 9 figures

This paper presents a computational approach for finding the optimal shapes of peristaltic pumps transporting rigid particles in Stokes flow. In particular, we consider shapes that minimize the rate of energy dissipation while pumping a prescribed volume of fluid, number of particles and/or distance traversed by the particles over a set time period. Our approach relies on a recently developed fast and accurate boundary integral solver for simulating multiphase flows through periodic geometries of arbitrary shapes. In order to fully capitalize on the dimensionality reduction feature of the boundary integral methods, shape sensitivities must ideally involve evaluating the physical variables on the particle or pump boundaries only. We show that this can indeed be accomplished owing to the linearity of Stokes flow. The forward problem solves for the particle motion in a slip-driven pipe flow while the adjoint problems in our construction solve quasi-static Dirichlet boundary value problems backwards in time, retracing the particle evolution. The shape sensitivities simply depend on the solution of one forward and one adjoint (for each shape functional) problems. We validate these analytic shape derivative formulas by comparing against finite-difference based gradients and present several examples showcasing optimal pump shapes under various constraints., Comment: 24 pages, 8 figures

In transient simulations of particulate Stokes flow, to accurately capture the interaction between the constituent particles and the confining wall, the discretization of the wall often needs to be locally refined in the region approached by the particles. Consequently, standard fast direct solvers lose their efficiency since the linear system changes at each time step. This manuscript presents a new computational approach that avoids this issue by pre-constructing a fast direct solver for the wall ahead of time, computing a low-rank factorization to capture the changes due to the refinement, and solving the problem on the refined discretization via a Woodbury formula. Numerical results illustrate the efficiency of the solver in accelerating particulate Stokes simulations.

Inspired by proposals for continuous-variable quantum approximate optimization (CV-QAOA), we investigate the utility of continuous-variable neural network quantum states (CV-NQS) for performing continuous optimization, focusing on the ground state optimization of the classical antiferromagnetic rotor model. Numerical experiments conducted using variational Monte Carlo with CV-NQS indicate that although the non-local algorithm succeeds in finding ground states competitive with the local gradient search methods, the proposal suffers from unfavorable scaling. A number of proposed extensions are put forward which may help alleviate the scaling difficulty.

We initiate the study of neural-network quantum state algorithms for analyzing continuous-variable lattice quantum systems in first quantization. A simple family of continuous-variable trial wavefunctons is introduced which naturally generalizes the restricted Boltzmann machine (RBM) wavefunction introduced for analyzing quantum spin systems. By virtue of its simplicity, the same variational Monte Carlo training algorithms that have been developed for ground state determination and time evolution of spin systems have natural analogues in the continuum. We offer a proof of principle demonstration in the context of ground state determination of a stoquastic quantum rotor Hamiltonian. Results are compared against those obtained from partial differential equation (PDE) based scalable eigensolvers. This study serves as a benchmark against which future investigation of continuous-variable neural quantum states can be compared, and points to the need to consider deep network architectures and more sophisticated training algorithms.

The variational quantum Monte Carlo (VQMC) method received significant attention in the recent past because of its ability to overcome the curse of dimensionality inherent in many-body quantum systems. Close parallels exist between VQMC and the emerging hybrid quantum-classical computational paradigm of variational quantum algorithms. VQMC overcomes the curse of dimensionality by performing alternating steps of Monte Carlo sampling from a parametrized quantum state followed by gradient-based optimization. While VQMC has been applied to solve high-dimensional problems, it is known to be difficult to parallelize, primarily owing to the Markov Chain Monte Carlo (MCMC) sampling step. In this work, we explore the scalability of VQMC when autoregressive models, with exact sampling, are used in place of MCMC. This approach can exploit distributed-memory, shared-memory and/or GPU parallelism in the sampling task without any bottlenecks. In particular, we demonstrate the GPU-scalability of VQMC for solving up to ten-thousand dimensional combinatorial optimization problems., Comment: ACM/IEEE Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC21)

This paper presents a new approach for solving the close evaluation problem in three dimensions, commonly encountered while solving linear elliptic partial differential equations via potential theory. The goal is to evaluate layer potentials close to the boundary over which they are defined. The approach introduced here converts these nearly-singular integrals on a patch of the boundary to a set of non-singular line integrals on the patch boundary using the Stokes theorem on manifolds. A function approximation scheme based on harmonic polynomials is designed to express the integrand in a form that is suitable for applying the Stokes theorem. As long as the data -- the boundary and the density function -- is given in a high-order format, the double-layer potential and its derivatives can be evaluated with high-order accuracy using this scheme both on and off the boundary. In particular, we present numerical results demonstrating seventh-order convergence on a smooth, warped torus example achieving 10-digit accuracy in evaluating double layer potential at targets that are arbitrarily close to the boundary.

We present a novel computational framework for simulating suspensions of rigid spherical Janus particles in Stokes flow. We show that long-range Janus particle interactions for a wide array of applications may be resolved using fast, spectrally accurate boundary integral methods tailored to polydisperse suspensions of spherical particles. These are incorporated into our rigid body Stokes platform. Our approach features the use of spherical harmonic expansions for spectrally accurate integral operator evaluation, complementarity-based collision resolution, and optimal O(n) scaling with the number of particles when accelerated via fast summation techniques. We demonstrate the flexibility of our platform through three key examples of Janus particle systems prominent in biomedical applications: amphiphilic, bipolar electric and phoretic particles. We formulate Janus particle interactions in boundary integral form and showcase characteristic self-assembly and complex collective behavior for each particle type.

Many biological microswimmers locomote by periodically beating the densely-packed cilia on their cell surface in a wave-like fashion. While the swimming mechanisms of ciliated microswimmers have been extensively studied both from the analytical and the numerical point of view, the optimization of the ciliary motion of microswimmers has received limited attention, especially for non-spherical shapes. In this paper, using an envelope model for the microswimmer, we numerically optimize the ciliary motion of a ciliate with an arbitrary axisymmetric shape. The forward solutions are found using a fast boundary integral method, and the efficiency sensitivities are derived using an adjoint-based method. Our results show that a prolate microswimmer with a 2:1 aspect ratio shares similar optimal ciliary motion as the spherical microswimmer, yet the swimming efficiency can increase two-fold. More interestingly, the optimal ciliary motion of a concave microswimmer can be qualitatively different from that of the spherical microswimmer, and adding a constraint to the ciliary length is found to improve, on average, the efficiency for such swimmers., Comment: 19 pages, 7 figures

An identification is found between meta-learning and the problem of determining the ground state of a randomly generated Hamiltonian drawn from a known ensemble. A model-agnostic meta-learning approach is proposed to solve the associated learning problem and a preliminary experimental study of random Max-Cut problems indicates that the resulting Meta Variational Monte Carlo accelerates training and improves convergence., Comment: To appear at the Third Workshop on Machine Learning and the Physical Sciences (NeurIPS 2020)

This article presents a computational approach for determining the optimal slip velocities on any given shape of an axisymmetric micro-swimmer suspended in a viscous fluid. The objective is to minimize the power loss to maintain a target swimming speed, or equivalently to maximize the efficiency of the micro-swimmer. Owing to the linearity of the Stokes equations governing the fluid motion, we show that this PDE-constrained optimization problem reduces to a simpler quadratic optimization problem, whose solution is found using a high-order accurate boundary integral method. We consider various families of shapes parameterized by the reduced volume and compute their swimming efficiency. {Among those, prolate spheroids were found to be the most efficient micro-swimmer shapes for a given reduced volume. We propose a simple shape-based scalar metric that can determine whether the optimal slip on a given shape makes it a pusher, a puller, or a neutral swimmer.}

A notion of quantum natural evolution strategies is introduced, which provides a geometric synthesis of a number of known quantum/classical algorithms for performing classical black-box optimization. Recent work of Gomes et al. [2019] on heuristic combinatorial optimization using neural quantum states is pedagogically reviewed in this context, emphasizing the connection with natural evolution strategies. The algorithmic framework is illustrated for approximate combinatorial optimization problems, and a systematic strategy is found for improving the approximation ratios. In particular it is found that natural evolution strategies can achieve approximation ratios competitive with widely used heuristic algorithms for Max-Cut, at the expense of increased computation time.

A mobility map, which provides maximum achievable speed on a given terrain, is essential for path planning of autonomous ground vehicles in off-road settings. While physics-based simulations play a central role in creating next-generation, high-fidelity mobility maps, they are cumbersome and expensive. For instance, a typical simulation can take weeks to run on a supercomputer and each map requires thousands of such simulations. Recent work at the U.S. Army CCDC Ground Vehicle Systems Center has shown that trained machine learning classifiers can greatly improve the efficiency of this process. However, deciding which simulations to run in order to train the classifier efficiently is still an open problem. According to PAC learning theory, data that can be separated by a classifier is expected to require $\mathcal{O}(1/\epsilon)$ randomly selected points (simulations) to train the classifier with error less than $\epsilon$. In this paper, building on existing algorithms, we introduce an active learning paradigm that substantially reduces the number of simulations needed to train a machine learning classifier without sacrificing accuracy. Experimental results suggest that our sampling algorithm can train a neural network, with higher accuracy, using less than half the number of simulations when compared to random sampling.

Cilia and flagella are self-actuated microtubule-based structures that are present on many cell surfaces, ranging from the outer surface of single-cell organisms to the internal epithelial surfaces in larger animals. A fast and robust numerical method that simulates the coupled hydrodynamics of cilia and the constituent particles in the fluid such as rigid particles, drops or cells would be useful to not only understand several disease and developmental pathologies due to ciliary dysfunction but also to design microfluidic chips with ciliated cultures for some targeted functionality---e.g., maximizing fluid transport or particle mixing. In this paper, we develop a hybrid numerical method that employs a boundary integral method for handling the confining geometries and the constituent rigid particles and the method of regularized Stokeslets for handling the cilia. We provide several examples demonstrating the effects of confining geometries on cilia-generated fluid mixing as well as the cilia-particle hydrodynamics., Comment: 18 pages, 8 figures

We present a family of integral equation-based solvers for the linear or semilinear heat equation in complicated moving (or stationary) geometries. This approach has significant advantages over more standard finite element or finite difference methods in terms of accuracy, stability and space-time adaptivity. In order to be practical, however, a number of technical capabilites are required: fast algorithms for the evaluation of heat potentials, high-order accurate quadratures for singular and weakly integrals over space-time domains, and robust automatic mesh refinement and coarsening capabilities. We describe all of these components and illustrate the performance of the approach with numerical examples in two space dimensions., Comment: 53 pages, 9 figures

We describe a computational framework for simulating suspensions of rigid particles in Newtonian Stokes flow. One central building block is a collision-resolution algorithm that overcomes the numerical constraints arising from particle collisions. This algorithm extends the well-known complementarity method for non-smooth multi-body dynamics to resolve collisions in dense rigid body suspensions. This approach formulates the collision resolution problem as a linear complementarity problem with geometric `non-overlapping' constraints imposed at each timestep. It is then reformulated as a constrained quadratic programming problem and the Barzilai-Borwein projected gradient descent method is applied for its solution. This framework is designed to be applicable for any convex particle shape, e.g., spheres and spherocylinders, and applicable to any Stokes mobility solver, including the Rotne-Prager-Yamakawa approximation, Stokesian Dynamics, and PDE solvers (e.g., boundary integral and immersed boundary methods). In particular, this method imposes Newton's Third Law and records the entire contact network. Further, we describe a fast, parallel, and spectrally-accurate boundary integral method tailored for spherical particles, capable of resolving lubrication effects. We show weak and strong parallel scalings up to $8\times 10^4$ particles with approximately $4\times 10^7$ degrees of freedom on $1792$ cores. We demonstrate the versatility of this framework with several examples, including sedimentation of particle clusters, and active matter systems composed of ensembles of particles driven to rotate.

We present a fast, high-order accurate and adaptive boundary integral scheme for solving the Stokes equations in complex---possibly nonsmooth---geometries in two dimensions. The key ingredient is a set of panel quadrature rules capable of evaluating weakly-singular, nearly-singular and hyper-singular integrals to high accuracy. Near-singular integral evaluation, in particular, is done using an extension of the scheme developed in J.~Helsing and R.~Ojala, {\it J. Comput. Phys.} {\bf 227} (2008) 2899--2921. The boundary of the given geometry is ``panelized'' automatically to achieve user-prescribed precision. We show that this adaptive panel refinement procedure works well in practice even in the case of complex geometries with large number of corners. In one example, for instance, a model 2D vascular network with 378 corners required less than 200K discretization points to obtain a 9-digit solution accuracy., Comment: 24 pages, 8 figures, 1 table

This article presents a new boundary integral approach for finding optimal shapes of peristaltic pumps that transport a viscous fluid. Formulas for computing the shape derivatives of the standard cost functionals and constraints are derived. They involve evaluating physical variables (traction, pressure, etc.) on the boundary only. By emplyoing these formulas in conjuction with a boundary integral approach for solving forward and adjoint problems, we completely avoid the issue of volume remeshing when updating the pump shape as the optimization proceeds. This leads to significant cost savings and we demonstrate the performance on several numerical examples.

The dynamics of an adhesive two-dimensional vesicle doublet under various flow conditions is investigated numerically using a high-order, adaptive-in-time boundary integral method. In a quiescent flow, two nearby vesicles move slowly towards each other under the adhesive potential, pushing out fluid between them to form a vesicle doublet at equilibrium. A lubrication analysis on such draining of a thin film gives the dependencies of draining time on adhesion strength and separation distance that are in good agreement with numerical results. In a planar extensional flow we find a stable vesicle doublet forms only when two vesicles collide head-on around the stagnation point. In a microfluid trap where the stagnation of an extensional flow is dynamically placed in the middle of a vesicle doublet through an active control loop, novel dynamics of a vesicle doublet are observed. Numerical simulations show that there exists a critical extensional flow rate above which adhesive interaction is overcome by the diverging stream, thus providing a simple method to measure the adhesion strength between two vesicle membranes. In a planar shear flow, numerical simulations reveal that a vesicle doublet may form provided that the adhesion strength is sufficiently large at a given vesicle reduced area. Once a doublet is formed, its oscillatory dynamics is found to depend on the adhesion strength and their reduced area. Furthermore the effective shear viscosity of a dilute suspension of vesicle doublets is found to be a function of the reduced area. Results from these numerical studies and analysis shed light on the hydrodynamic and rheological consequences of adhesive interactions between vesicles in a viscous fluid.

In the last two decades, increased need for high-fidelity simulations of the time evolution and propagation of forces in granular media has spurred renewed interest in discrete element method (DEM) modeling of frictional contact. Force penalty methods, while economic and accessible, introduce artificial stiffness, requiring small time steps to retain numerical stability. Optimization-based methods, which enforce contacts geometrically through complementarity constraints, allow the use of larger time steps at the expense of solving a nonlinear complementarity problem (NCP) each time step. We review the latest efforts to produce solvers for this NCP, focusing on its relaxation to a cone complementarity problem (CCP) and solution via an equivalent quadratic optimization problem with conic constraints. We distinguish between linearly convergent first order methods and second order methods, which gain quadratic convergence and more robust performance at the expense of the solution of large sparse linear systems. We propose a novel acceleration for the solution of Newton step linear systems in second order methods using low-rank compression based fast direct solvers. We use the Quantized Tensor Train (QTT) decomposition to produce efficient approximate representations of the system matrix and its inverse. This provides a robust framework to accelerate its solution in a direct or a preconditioned iterative method. In a number of numerical tests, we demonstrate that this approach displays sublinear scaling of precomputation costs, may be efficiently updated across Newton iterations as well as across time steps, and leads to a fast, optimal complexity solution of the Newton step. This allows our method to gain an order of magnitude speedups over state-of-the-art preconditioning techniques for moderate to large-scale systems, mitigating the computational bottleneck of second order methods., Comment: Submitted to the Journal Applied Mechanics Reviews (ASME) (invited article)

The electrohydrodynamics of vesicle suspensions is characterized by studying their pairwise interactions in applied DC electric fields in two dimensions. In the dilute limit, the rheology of the suspension is shown to vary nonlinearly with the electric conductivity ratio of the interior and exterior fluids. The prolate-oblate-prolate transition and other transitionary dynamics observed in experiments and previously confirmed via numerical simulations is further investigated here for smaller reduced areas. When two vesicles are initially un-aligned with the external electric field, three different responses are observed when the key parameters are varied: (i) chain formation--they self-assemble to form a chain that is aligned along the field direction, (ii) circulatory motion--they rotate about each other, (iii) oscillatory motion--they form a chain but oscillate about each other., Comment: 15 pages, 10 figures, second revision on Oct 18, 2018

We show that the standard boundary integral operators, defined on the unit sphere, for the Stokes equations diagonalize on a specific set of vector spherical harmonics and provide formulas for their spectra. We also derive analytical expressions for evaluating the operators away from the boundary. When two particle are located close to each other, we use a truncated series expansion to compute the hydrodynamic interaction. On the other hand, we use the standard spectrally accurate quadrature scheme to evaluate smooth integrals on the far-field, and accelerate the resulting discrete sums using the fast multipole method (FMM). We employ this discretization scheme to analyze several boundary integral formulations of interest including those arising in porous media flow, active matter and magneto-hydrodynamics of rigid particles. We provide numerical results verifying the accuracy and scaling of their evaluation.

We present a spectrally-accurate scheme to turn a boundary integral formulation for an elliptic PDE on a single unit cell geometry into one for the fully periodic problem. Applications include computing the effective permeability of composite media (homogenization), and microfluidic chip design. Our basic idea is to exploit a small least squares solve to apply periodicity without ever handling periodic Green's functions. We exhibit fast solvers for the two-dimensional (2D) doubly-periodic Neumann Laplace problem (flow around insulators), and Stokes non-slip fluid flow problem, that for inclusions with smooth boundaries achieve 12-digit accuracy, and can handle thousands of inclusions per unit cell. We split the infinite sum over the lattice of images into a directly-summed "near" part plus a small number of auxiliary sources which represent the (smooth) remaining "far" contribution. Applying physical boundary conditions on the unit cell walls gives an expanded linear system, which, after a rank-1 or rank-3 correction and a Schur complement, leaves a well-conditioned square system which can be solved iteratively using fast multipole acceleration plus a low-rank term. We are rather explicit about the consistency and nullspaces of both the continuous and discretized problems. The scheme is simple (no lattice sums, Ewald methods, nor particle meshes are required), allows adaptivity, and is essentially dimension- and PDE-independent, so would generalize without fuss to 3D and to other non-oscillatory elliptic problems such as elastostatics. We incorporate recently developed spectral quadratures that accurately handle close-to-touching geometries. We include many numerical examples, and provide a software implementation., Comment: 29 pages, 8 figures

We study the fully nonlinear, nonlocal dynamics of two-dimensional multicomponent vesicles in a shear flow with matched viscosity of the inner and outer fluids. Using a nonstiff, pseudo-spectral boundary integral method, we investigate dynamical patterns induced by inhomogeneous bending for a two phase system. Numerical results reveal that there exist novel phase-treading and tumbling mechanisms that cannot be observed for a homogeneous vesicle. In particular, unlike the well-known steady tank-treading dynamics characterized by a fixed inclination angle, here the phase-treading mechanism leads to unsteady periodic dynamics with an oscillatory inclination angle. When the average phase concentration is around 1/2, we observe tumbling dynamics even for very low shear rate, and the excess length required for tumbling is significantly smaller than the value for the single phase case. We summarize our results in phase diagrams in terms of the excess length, shear rate, and concentration of the soft phase. These findings go beyond the well known dynamical regimes of a homogeneous vesicle and highlight the level of complexity of vesicle dynamics in a fluid due to heterogeneous material properties.

We present a new derivation of a boundary integral equation (BIE) for simulating the three-dimensional dynamics of arbitrarily-shaped rigid particles of genus zero immersed in a Stokes fluid, on which are prescribed forces and torques. Our method is based on a single-layer representation and leads to a simple second-kind integral equation. It avoids the use of auxiliary sources within each particle that play a role in some classical formulations. We use a spectrally accurate quadrature scheme to evaluate the corresponding layer potentials, so that only a small number of spatial discretization points per particle are required. The resulting discrete sums are computed in $\mathcal{O}(n)$ time, where $n$ denotes the number of particles, using the fast multipole method (FMM). The particle positions and orientations are updated by a high-order time-stepping scheme. We illustrate the accuracy, conditioning and scaling of our solvers with several numerical examples.

This paper presents a new boundary integral equation (BIE) method for simulating particulate and multiphase flows through periodic channels of arbitrary smooth shape in two dimensions. The authors consider a particular system---multiple vesicles suspended in a periodic channel of arbitrary shape---to describe the numerical method and test its performance. Rather than relying on the periodic Green's function as classical BIE methods do, the method combines the free-space Green's function with a small auxiliary basis, and imposes periodicity as an extra linear condition. As a result, we can exploit existing free-space solver libraries, quadratures, and fast algorithms, and handle a large number of vesicles in a geometrically complex channel. Spectral accuracy in space is achieved using the periodic trapezoid rule and product quadratures, while a first-order semi-implicit scheme evolves particles by treating the vesicle-channel interactions explicitly. New constraint-correction formulas are introduced that preserve reduced areas of vesicles, independent of the number of time steps taken. By using two types of fast algorithms, (i) the fast multipole method (FMM) for the computation of the vesicle-vesicle and the vesicle-channel hydrodynamic interaction, and (ii) a fast direct solver for the BIE on the fixed channel geometry, the computational cost is reduced to $O(N)$ per time step where $N$ is the spatial discretization size. Moreover, the direct solver inverts the wall BIE operator at $t = 0$, stores its compressed representation and applies it at every time step to evolve the vesicle positions, leading to dramatic cost savings compared to classical approaches. Numerical experiments illustrate that a simulation with $N=128, 000$ can be evolved in less than a minute per time step on a laptop.

We derive new formulas for the fundamental solutions of slow, viscous flow, governed by the Stokes equations, in a half-space. They are simpler than the classical representations obtained by Blake and collaborators, and can be efficiently implemented using existing fast solvers libraries. We show, for example, that the velocity field induced by a Stokeslet can be annihilated on the boundary (to establish a zero slip condition) using a single reflected Stokeslet combined with a single Papkovich-Neuber potential that involves only a scalar harmonic function. The new representation has a physically intuitive interpretation.

Dense particulate flow simulations using integral equation methods demand accurate evaluation of Stokes layer potentials on arbitrarily close interfaces. In this paper, we generalize techniques for close evaluation of Laplace double-layer potentials in J. Helsing and R. Ojala, J. Comput. Phys. 227 (2008) 2899-2921. We create a "globally compensated" trapezoid rule quadrature for the Laplace single-layer potential on the interior and exterior of smooth curves. This exploits a complex representation, a product quadrature (in the style of Kress) for the sawtooth function, careful attention to branch cuts, and second-kind barycentric-type formulae for Cauchy integrals and their derivatives. Upon this we build accurate single- and double-layer Stokes potential evaluators by expressing them in terms of Laplace potentials. We test their convergence for vesicle-vesicle interactions, for an extensive set of Laplace and Stokes problems, and when applying the system matrix in a boundary value problem solver in the exterior of multiple close-to-touching ellipses. We achieve typically 12 digits of accuracy using very small numbers of discretization nodes per curve. We provide documented codes for other researchers to use., Comment: 21 pages, 7 figures; submitted to SIAM J. Sci. Comput