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We propose a first-order method for convex optimization, where instead of being restricted to the gradient from a single parameter, gradients from multiple parameters can be used during each step of gradient descent. This setup is…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We present a novel class of methods to compute functions of matrices or their action on vectors that are suitable for parallel programming. Solving appropriate simple linear systems of equations in parallel (or computing the inverse of…
Global optimization heuristics are popular to optimize hard non-convex problems. Despite their irrefutably large cost-to-solution, in the lack of other working greedy or convex approaches, global optimization algorithms remain the…
Modern multi-core systems have a large number of design parameters, most of which are discrete-valued, and this number is likely to keep increasing as chip complexity rises. Further, the accurate evaluation of a potential design choice is…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
This paper presents a unique approach to the problem of calculating revisit time metrics for different satellite orbits, sensor geometries, and constellation configurations with application to early lifecycle design and optimisation…
We study the problem of compilation of quantum algorithms into optimized physical-level circuits executable in a quantum information processing (QIP) experiment based on trapped atomic ions. We report a complete strategy: starting with an…
In this paper, we propose and analyze some practical Newton methods for electronic structure calculations. We show the convergence and the local quadratic convergence rate for the Newton method when the Newton search directions are…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
We describe a methodology for designing efficient parallel and distributed scientific software. This methodology utilizes sequences of mechanizable algebra--based optimizing transformations. In this study, we apply our methodology to the…
In the current industry, the development of optimized mechanical components able to satisfy the customer requirements evolves quickly. Therefore, companies are asked for efficient solutions to improve their products in terms of stiffness…
A finite element method is presented to compute time harmonic microwave fields in three dimensional configurations. Nodal-based finite elements have been coupled with an absorbing boundary condition to solve open boundary problems. This…
Efficient methods are proposed, for computing integrals appeaing in electronic structure calculations. The methods consist of two parts: the first part is to represent the integrals as contour integrals and the second one is to evaluate the…
Programmable linear optical interferometers are important for classical and quantum information technologies, as well as for building hardware-accelerated artificial neural networks. Recent results showed the possibility of constructing…
Asynchronous iterations arise naturally in parallel computing if one wants to solve large problems with a minimization of the idle times. This paper presents an original model of asynchronous iterations for a time-domain decomposition…
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
Electromagnetic computations, where the wavelength is small in relation to the geometry of interest, become computationally demanding. In order to manage computations for realistic problems like electromagnetic scattering from aircraft, the…