Related papers: Fast exchange with Gaussian basis set using robust…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
We present a newly developed Replica Exchange algorithm using q -Gaussian Swarm Quantum Particle Optimization (REX@q-GSQPO) method for solving the problem of finding the global optimum. The basis of the algorithm is to run multiple copies…
We develop the basic building blocks of a frequency domain framework for drawing statistical inferences on the second-order structure of a stationary sequence of functional data. The key element in such a context is the spectral density…
Fourier and related transforms is a family of algorithms widely employed in diverse areas of computational science, notoriously difficult to scale on high-performance parallel computers with large number of processing elements (cores). This…
This paper presents joint sampling frequency offset (SFO) estimation and compensation algorithms based on the Farrow structure. Unlike conventional approaches that treat estimation and compensation separately, the proposed framework…
We consider finite approximations of a fractal generated by an iterated function system of affine transformations on $\mathbb{R}^d$ as a discrete set of data points. Considering a signal supported on this finite approximation, we propose a…
This paper presents an efficient method for extracting the second-order sensitivities from a system of implicit nonlinear equations on upcoming graphical processing units (GPU) dominated computer systems. We design a custom automatic…
We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
In this paper a deterministic sparse Fourier transform algorithm is presented which breaks the quadratic-in-sparsity runtime bottleneck for a large class of periodic functions exhibiting structured frequency support. These functions…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
Efficient estimation of nonlinear properties is a significant yet challenging task from quantum information processing to many-body physics. Current methodologies often suffer from an exponential sampling cost or require auxiliary qubits…
Modeling the large-scale structure of the universe on nonlinear scales has the potential to substantially increase the science return of upcoming surveys by increasing the number of modes available for model comparisons. One way to achieve…
Matrix factorization (MF) is employed by many popular algorithms, e.g., collaborative filtering. The emerging GPU technology, with massively multicore and high intra-chip memory bandwidth but limited memory capacity, presents an opportunity…
This paper seeks an efficient algorithm for stochastic precoding to maximize the long-term average weighted sum rates throughout a multiple-input multiple-output (MIMO) network. Unlike many existing works that assume a particular…
In this paper we accomplish the development of the fast rank-adaptive solver for tensor-structured symmetric positive definite linear systems in higher dimensions. In [arXiv:1301.6068] this problem is approached by alternating minimization…
With the development of new remote sensing technology, large or even massive spatial datasets covering the globe become available. Statistical analysis of such data is challenging. This article proposes a semiparametric approach to model…
We propose an efficient algorithmic framework for time domain circuit simulation using exponential integrator. This work addresses several critical issues exposed by previous matrix exponential based circuit simulation research, and makes…
The paper considers the problem of finding a submatrix $X_{\mathcal{S}} \in \mathbb{R}^{m \times k}$ in a matrix $X \in \mathbb{R}^{m \times n}$, such that the spectral or Frobenius norm of $X_{\mathcal{S}}^{\dag} X$ is limited, which…
We develop a message-passing algorithm for noisy matrix completion problems based on matrix factorization. The algorithm is derived by approximating message distributions of belief propagation with Gaussian distributions that share the same…