Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient, and highly parallelizable method to construct a set of optionally orthogonal, localized basis functions for the associated subspace. Our method explicitly uses the fact that density matrices associated with insulating systems decay exponentially along the off-diagonal direction in the real space representation. We avoid the usage of an optimization procedure, and the localized basis functions are constructed directly from a set of selected columns of the density matrix (SCDM). Consequently, the core portion of our localization procedure is not dependent on any adjustable parameters. The only adjustable parameters present pertain to the use of the SCDM after their computation (for example, at what value should the SCDM be truncated). Our method can be used in any electronic structure software package with an arbitrary basis set. We demonstrate the numerical accuracy and parallel scalability of the SCDM procedure using orbitals generated by the Quantum ESPRESSO software package. We also demonstrate a procedure for combining the orthogonalized SCDM with Hockney's algorithm to efficiently perform Hartree-Fock exchange energy calculations with near-linear scaling.

In compressed sensing, one takes n < N samples of an N-dimensional vector x 0 using an n × N matrix A, obtaining undersampled measurements y = Ax 0 . For random matrices with independent standard Gaussian entries, it is known that, when x 0 is k-sparse, there is a precisely determined phase transition: for a certain region in the (k/n,n/N)-phase diagram, convex optimization min || x || 1 subject to y = Ax, x ∈ X N typically finds the sparsest solution, whereas outside that region, it typically fails. It has been shown empirically that the same property-with the same phase transition location-holds for a wide range of non-Gaussian random matrix ensembles. We report extensive experiments showing that the Gaussian phase transition also describes numerous deterministic matrices, including Spikes and Sines, Spikes and Noiselets, Paley Frames, Delsarte-Goethals Frames, Chirp Sensing Matrices, and Grassmannian Frames. Namely, for each of these deterministic matrices in turn, for a typical k-sparse object, we observe that convex optimization is successful over a region of the phase diagram that coincides with the region known for Gaussian random matrices. Our experiments considered coefficients constrained to X N for four different sets X ∈ {[0, 1], R + , R, C}, and the results establish our finding for each of the four associated phase transitions.sparse recovery | universality in random matrix theory equiangular tight frames | restricted isometry property | coherence C ompressed sensing aims to recover a sparse vector x 0 ∈ X N from indirect measurements y = Ax 0 ∈ X n with n < N, and therefore, the system of equations y = Ax 0 is underdetermined. Nevertheless, it has been shown that, under conditions on the sparsity of x 0 , by using a random measurement matrix A with Gaussian i.i.d entries and a nonlinear reconstruction technique based on convex optimization, one can, with high probability, exactly recover x 0 (1, 2). The cleanest expression of this phenomenon is visible in the large n; N asymptotic regime. We suppose that the object x 0 is k-sparse-has, at most, k nonzero entries-and consider the situation where k ∼ ρn and n ∼ δN. Fig. 1A depicts the phase diagram ðρ; δ; Þ ∈ ð0; 1Þ 2 and a curve ρ*ðδÞ separating a success phase from a failure phase. Namely, if ρ < ρ*ðδÞ, then with overwhelming probability for large N, convex optimization will recover x 0 exactly; however, if ρ > ρ*ðδÞ, then with overwhelming probability for large N convex optimization will fail. [Indeed, Fig. 1 depicts four curves ρ*ðδjXÞ of this kind for X ∈ f½0; 1; R + ; R; Cg-one for each of the different types of assumptions that we can make about the entries of x 0 ∈ X N (details below).]How special are Gaussian matrices to the above results? It was shown, first empirically in ref. 3 and recently, theoretically in ref. 4, that a wide range of random matrix ensembles exhibits precisely the same behavior, by which we mean the same phenomenon of separation into success and failure phases with the same phase boundary. Such universality, if exhib...

Abstract-The Hamilton Jacobi Bellman Equation (HJB) provides the globally optimal solution to large classes of control problems. Unfortunately, this generality comes at a price, the calculation of such solutions is typically intractible for systems with more than moderate state space size due to the curse of dimensionality. This work combines recent results in the structure of the HJB, and its reduction to a linear Partial Differential Equation (PDE), with methods based on low rank tensor representations, known as a separated representations, to address the curse of dimensionality. The result is an algorithm to solve optimal control problems which scales linearly with the number of states in a system, and is applicable to systems that are nonlinear with stochastic forcing in finite-horizon, average cost, and first-exit settings. The method is demonstrated on inverted pendulum, VTOL aircraft, and quadcopter models, with system dimension two, six, and twelve respectively.

The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015 is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of delocalized Kohn-Sham orbitals for insulators and semiconductors with Γ point sampling of the Brillouin zone. In this work we generalize the SCDM method to Kohn-Sham density functional theory calculations with k-point sampling of the Brillouin zone, which is needed for more general electronic structure calculations for solids. We demonstrate that our new method, called SCDM-k, is by construction gauge independent and a natural way to describe localized orbitals. SCDM-k computes localized orbitals without the use of an optimization procedure, and thus does not suffer from the possibility of being trapped in a local minimum. Furthermore, the computational complexity of using SCDM-k to construct orthogonal and localized orbitals scales as O(N log N ) where N is the total number of k-points in the Brillouin zone. SCDM-k is therefore efficient even when a large number of k-points are used for Brillouin zone sampling. We demonstrate the numerical performance of SCDM-k using systems with model potentials in two and three dimensions.

The Wannier localization problem in quantum physics is mathematically analogous to finding a localized representation of a subspace corresponding to a nonlinear eigenvalue problem. While Wannier localization is well understood for insulating materials with isolated eigenvalues, less is known for metallic systems with entangled eigenvalues. Currently, the most widely used method for treating systems with entangled eigenvalues is to first obtain a reduced subspace (often referred to as disentanglement) and then to solve the Wannier localization problem by treating the reduced subspace as an isolated system. This is a multi-objective nonconvex optimization procedure and its solution can depend sensitively on the initial guess. We propose a new method to solve the Wannier localization problem, avoiding the explicit use of an an optimization procedure. Our method is robust, efficient, relies on few tunable parameters, and provides a unified framework for addressing problems with isolated and entangled eigenvalues.