Spectral projectors of second order differential operators play an important role in quantum physics and other scientific and engineering applications. In order to resolve local features and to obtain converged results, typically the number of degrees of freedom needed is much larger than the rank of the spectral projector. This leads to significant cost in terms of both computation and storage. In this paper, we develop a method to construct a basis set that is adaptive to the given differential operator. The basis set is systematically improvable, and the local features of the projector is built into the basis set. As a result the required number of degrees of freedom is only a small constant times the rank of the projector. The construction of the basis set uses a randomized procedure and only requires applying the differential operator to a small number of vectors on the global domain, while each basis function itself is supported on strictly local domains and is discontinuous across the global domain...
In the context of quantum physics, many tailored basis set have been designed to reduce the number of DOFs to represent spectral projectors (or density matrices in physics terminology). Notable examples include the Gaussian basis set and the atomic orbital basis set @cite_54 @cite_19 @cite_43 . Such basis sets are developed based on physical intuition, and can provide relatively accurate solution with much reduced number of degrees of freedom compared to more conventional basis sets. However, expert knowledge is often required to systematically converge the solution. These basis sets have also been used to enrich'' conventional basis sets to achieve a balance between the small number of DOFs and the systematic convergence property @cite_13 @cite_22 . However, the number of DOFs in the mixed basis representation is often much larger than those using Gaussian orbital or atomic orbital basis sets alone.
@cite_22 @cite_54 @cite_19 @cite_43 @cite_13
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Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self‐consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients. We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations. In studies of the electronic structure of solids, the augmented plane wave (APW) method is the basis for the solution of the Kohn–Sham equations of density functional theory (DFT). The different versions and developing steps are discussed in terms of linearization, full potential, local orbitals, mixed basis sets, relativistic effects and computational aspects, as employed in the WIEN2k code. We prove that low-rank matrices can be recovered efficiently from a small number of measurements that are sampled from orbits of a certain matrix group. As a special case, our theory makes statements about the phase retrieval problem. Here, the task is to recover a vector given only the amplitudes of its inner product with a small number of vectors from an orbit. Variants of the group in question have appeared under different names in many areas of mathematics. In coding theory and quantum information, it is the complex Clifford group; in time-frequency analysis the oscillator group; and in mathematical physics the metaplectic group. It affords one particularly small and highly structured orbit that includes and generalizes the discrete Fourier basis: While the Fourier vectors have coefficients of constant modulus and phases that depend linearly on their index, the vectors in said orbit have phases with a quadratic dependence. In quantum information, the orbit is used extensively and is known as the set of stabilizer states. We argue that due to their rich geometric structure and their near-optimal recovery properties, stabilizer states form an ideal model for structured measurements for phase retrieval. Our results hold for @math measurements, where the oversampling factor k varies between @math and @math depending on the orbit. The reconstruction is stable towards both additive noise and deviations from the assumption of low rank. If the matrices of interest are in addition positive semidefinite, reconstruction may be performed by a simple constrained least squares regression. Our proof methods could be adapted to cover orbits of other groups. We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute “ab initio molecular simulations” (FHI-aims) computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on NAOs. The focus here is on density-functional theory (DFT) in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, Hartree–Fock theory, and MP2 GW electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as O(N) with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a ScaLapack-based, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling (CPU time and memory) up to massively parallel computer systems with thousands of CPUs. We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that such representations (sometimes called descriptors) must have are differentiability with respect to moving the atoms, and invariance to the basic symmetries of physics: rotation, reflection, translation, and permutation of atoms of the same species. We demonstrate that certain widely used descriptors that initially look quite different are specific cases of a general approach, in which a finite set of basis functions with increasing angular wave numbers are used to expand the atomic neighbourhood density function. Using the example system of small clusters, we quantitatively show that this expansion needs to be carried to higher and higher wave numbers as the number of neighbours increases in order to obtain a faithful representation, and that variants of the descriptors converge at very different rates. We also propose an altogether new approach, called Smooth Overlap of Atomic Positions (SOAP), that sidesteps these difficulties by directly defining the similarity between any two neighbourhood environments, and show that it is still closely connected to the invariant descriptors. We test the performance of the various representations by fitting models to the potential energy surface of small silicon clusters and the bulk crystal. Suppose a discrete-time signal S(t), 0 spl les t<N, is a superposition of atoms taken from a combined time-frequency dictionary made of spike sequences 1 sub t= spl tau and sinusoids exp 2 spl pi iwt N spl radic N. Can one recover, from knowledge of S alone, the precise collection of atoms going to make up S? Because every discrete-time signal can be represented as a superposition of spikes alone, or as a superposition of sinusoids alone, there is no unique way of writing S as a sum of spikes and sinusoids in general. We prove that if S is representable as a highly sparse superposition of atoms from this time-frequency dictionary, then there is only one such highly sparse representation of S, and it can be obtained by solving the convex optimization problem of minimizing the l sup 1 norm of the coefficients among all decompositions. Here "highly sparse" means that N sub t +N sub w < spl radic N 2 where N sub t is the number of time atoms, N sub w is the number of frequency atoms, and N is the length of the discrete-time signal. Underlying this result is a general l sup 1 uncertainty principle which says that if two bases are mutually incoherent, no nonzero signal can have a sparse representation in both bases simultaneously. For the above setting, the bases are sinusoids and spikes, and mutual incoherence is measured in terms of the largest inner product between different basis elements. The uncertainty principle holds for a variety of interesting basis pairs, not just sinusoids and spikes. The results have idealized applications to band-limited approximation with gross errors, to error-correcting encryption, and to separation of uncoordinated sources. Related phenomena hold for functions of a real variable, with basis pairs such as sinusoids and wavelets, and for functions of two variables, with basis pairs such as wavelets and ridgelets. In these settings, if a function f is representable by a sufficiently sparse superposition of terms taken from both bases, then there is only one such sparse representation; it may be obtained by minimum l sup 1 norm atomic decomposition. The condition "sufficiently sparse" becomes a multiscale condition; for example, that the number of wavelets at level j plus the number of sinusoids in the jth dyadic frequency band are together less than a constant times 2 sup j 2 . A simple and practical method for variationally optimizing numerical atomic orbitals used in density functional calculations is presented based on the force theorem. The derived equation provides the same procedure for the optimization of atomic orbitals as that for the geometry optimization. The optimized orbitals well reproduce convergent results calculated by a larger number of unoptimized orbitals. In addition, we demonstrate that the optimized orbitals significantly reduce the computational effort in the geometry optimization, while keeping a high degree of accuracy. In this paper we propose a scheme for choosing basis functions for quantum dynamics calculations. Direct product bases are frequently used. The number of direct product functions required to converge a spectrum, compute a rate constant, etc., is so large that direct product calculations are impossible for molecules or reacting systems with more than four atoms. It is common to extract a smaller working basis from a huge direct product basis by removing some of the product functions. We advocate a build and prune strategy of this type. The one-dimensional (1D) functions from which we build the direct product basis are chosen to satisfy two conditions: (1) they nearly diagonalize the full Hamiltonian matrix; (2) they minimize off-diagonal matrix elements that couple basis functions with diagonal elements close to those of the energy levels we wish to compute. By imposing these conditions we increase the number of product functions that can be removed from the multidimensional basis without degrading the acc... In this paper, we present a new framework - task-oriented modeling, learning and recognition which aims at understanding the underlying functions, physics and causality in using objects as “tools”. Given a task, such as, cracking a nut or painting a wall, we represent each object, e.g. a hammer or brush, in a generative spatio-temporal representation consisting of four components: i) an affordance basis to be grasped by hand; ii) a functional basis to act on a target object (the nut), iii) the imagined actions with typical motion trajectories; and iv) the underlying physical concepts, e.g. force, pressure, etc. In a learning phase, our algorithm observes only one RGB-D video, in which a rational human picks up one object (i.e. tool) among a number of candidates to accomplish the task. From this example, our algorithm learns the essential physical concepts in the task (e.g. forces in cracking nuts). In an inference phase, our algorithm is given a new set of objects (daily objects or stones), and picks the best choice available together with the inferred affordance basis, functional basis, imagined human actions (sequence of poses), and the expected physical quantity that it will produce. From this new perspective, any objects can be viewed as a hammer or a shovel, and object recognition is not merely memorizing typical appearance examples for each category but reasoning the physical mechanisms in various tasks to achieve generalization. In many signal processing applications, the aim is to reconstruct a signal that has a simple representation with respect to a certain basis or frame. Fundamental elements of the basis known as “atoms” allow us to define “atomic norms” that can be used to formulate convex regularizations for the reconstruction problem. Efficient algorithms are available to solve these formulations in certain special cases, but an approach that works well for general atomic norms, both in terms of speed and reconstruction accuracy, remains to be found. This paper describes an optimization algorithm called CoGEnT that produces solutions with succinct atomic representations for reconstruction problems, generally formulated with atomic-norm constraints. CoGEnT combines a greedy selection scheme based on the conditional gradient approach with a backward (or “truncation”) step that exploits the quadratic nature of the objective to reduce the basis size. We establish convergence properties and validate the algorithm via extensive numerical experiments on a suite of signal processing applications. Our algorithm and analysis also allow for inexact forward steps and for occasional enhancements of the current representation to be performed. CoGEnT can outperform the basic conditional gradient method, and indeed many methods that are tailored to specific applications, when the enhancement and truncation steps are defined appropriately. We also introduce several novel applications that are enabled by the atomic-norm framework, including tensor completion, moment problems in signal processing, and graph deconvolution. Purpose – The purpose of this paper is to suggest an alternative to the widely used Times Cited criterion for analysing citation networks. The approach involves taking account of the natures of the papers that cite a given paper, so as to differentiate between papers that attract the same number of citations.Design methodology approach – ArticleRank is an algorithm that has been derived from Google's PageRank algorithm to measure the influence of journal articles. ArticleRank is applied to two datasets – a citation network based on an early paper on webometrics, and a self‐citation network based on the 19 most cited papers in the Journal of Documentation – using citation data taken from the Web of Knowledge database.Findings – ArticleRank values provide a different ranking of a set of papers from that provided by the corresponding Times Cited values, and overcomes the inability of the latter to differentiate between papers with the same numbers of citations. The difference in rankings between Times Cited ... Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory. Support vector machines (SVMs), though accurate, are not preferred in applications requiring great classification speed, due to the number of support vectors being large. To overcome this problem we devise a primal method with the following properties: (1) it decouples the idea of basis functions from the concept of support vectors; (2) it greedily finds a set of kernel basis functions of a specified maximum size (dmax) to approximate the SVM primal cost function well; (3) it is efficient and roughly scales as O(ndmax2) where n is the number of training examples; and, (4) the number of basis functions it requires to achieve an accuracy close to the SVM accuracy is usually far less than the number of SVM support vectors. We describe a new method to truncate and recouple basis functions in general variational calculations based on a direct‐product representation of multidimensional wave functions. The method is presented for molecular vibrations; however, the procedure is quite general and can be used in any basis set expansion method. The direct‐product Hamiltonian matrix H is decomposed into a block diagonal matrix H0 plus a remainder H1 . A new subset of basis functions is obtained by diagonalizing H0 . This subset of basis functions is shown to be eigenfunctions of a Hamiltonian in a reduced dimensionality space, ‘‘dressed’’ by the remaining degrees of freedom. These dressed eigenfunctions are then augmented by the component of the original direct‐product basis in which H0 is diagonal. The new basis is recoupled using an energy selection criterion, yielding a substantial reduction in the size of the final full Hamiltonian matrix. The method also suggests a generalization of the vibrational self‐consistent field method,... Several multiscale methods account for sub-grid scale features using coarse scale basis functions. For example, in the Multiscale Finite Volume method the coarse scale basis functions are obtained by solving a set of local problems over dual-grid cells. We introduce a data-driven approach for the estimation of these coarse scale basis functions. Specifically, we employ a neural network predictor fitted using a set of solution samples from which it learns to generate subsequent basis functions at a lower computational cost than solving the local problems. The computational advantage of this approach is realized for uncertainty quantification tasks where a large number of realizations has to be evaluated. We attribute the ability to learn these basis functions to the modularity of the local problems and the redundancy of the permeability patches between samples. The proposed method is evaluated on elliptic problems yielding very promising results. The Bayesian committee machine (BCM) is a novel approach to combining estimators that were trained on different data sets. Although the BCM can be applied to the combination of any kind of estimators, the main foci are gaussian process regression and related systems such as regularization networks and smoothing splines for which the degrees of freedom increase with the number of training data. Somewhat surprisingly, we find that the performance of the BCM improves if several test points are queried at the same time and is optimal if the number of test points is at least as large as the degrees of freedom of the estimator. The BCM also provides a new solution for on-line learning with potential applications to data mining. We apply the BCM to systems with fixed basis functions and discuss its relationship to gaussian process regression. Finally, we show how the ideas behind the BCM can be applied in a non-Bayesian setting to extend the input-dependent combination of estimators. We present an approach for compact video summaries that allows fast and direct access to video data. The video is segmented into shots and, in appropriate video genres, into scenes, using previously proposed methods. A new concept that supports the hierarchical representation of video is presented, and is based on physical setting and camera locations. We use mosaics to represent and cluster shots, and detect appropriate mosaics to represent scenes. In contrast to approaches to video indexing which are based on key-frames, our efficient mosaic-based scene representation allows fast clustering of scenes into physical settings, as well as further comparison of physical settings across videos. This enables us to detect plots of different episodes in situation comedies and serves as a basis for indexing whole video sequences. In sports videos where settings are not as well defined, our approachallo ws classifying shots for characteristic event detection. We use a novel method for mosaic comparison and create a highly compact non-temporal representation of video. This representation allows accurate comparison of scenes across different videos and serves as a basis for indexing video libraries. A widely applicable nearsightedness'' principle is first discussed as the physical basis for the existence of computational methods scaling linearly with the number of atoms. This principle applies to the one particle density matrix @math but not to individual eigenfunctions. A variational principle for @math is derived in which, by the use of a penalty functional @math , the (difficult) idempotency of @math need not be assured in advance but is automatically achieved. The method applies to both insulators and met als. Trajectory basis Non-Rigid Structure from Motion (NRSfM) refers to the process of reconstructing the 3D trajectory of each point of a non-rigid object from just their 2D projected trajectories. Reconstruction relies on two factors: (i) the condition of the composed camera & trajectory basis matrix, and (ii) whether the trajectory basis has enough degrees of freedom to model the 3D point trajectory. These two factors are inherently conflicting. Employing a trajectory basis with small capacity has the positive characteristic of reducing the likelihood of an ill-conditioned system (when composed with the camera) during reconstruction. However, this has the negative characteristic of increasing the likelihood that the basis will not be able to fully model the object’s “true” 3D point trajectories. In this paper we draw upon a well known result centering around the Reduced Isometry Property (RIP) condition for sparse signal reconstruction. RIP allow us to relax the requirement that the full trajectory basis composed with the camera matrix must be well conditioned. Further, we propose a strategy for learning an over-complete basis using convolutional sparse coding from naturally occurring point trajectory corpora to increase the likelihood that the RIP condition holds for a broad class of point trajectories and camera motions. Finally, we propose an @math inspired objective for trajectory reconstruction that is able to “adaptively” select the smallest sub-matrix from an over-complete trajectory basis that balances (i) and (ii). We present more practical 3D reconstruction results compared to current state of the art in trajectory basis NRSfM.