Related papers: Development of an Optimization-Based Atomistic-to-…
The Alternating Direction Method of Multipliers (ADMM) has gained a lot of attention for solving large-scale and objective-separable constrained optimization. However, the two-block variable structure of the ADMM still limits the practical…
In this paper, a unified nonlocal rational continuum enrichment technique is presented for improving the dispersive characteristics of some well known classical continuum equations on the basis of atomistic dispersion relations. This type…
The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce…
Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…
Atom connecting positions(ACPs) are positions where an atom is connecting to another one or a few atoms, which is needed when constructing final state used in chain-of-state(CoS) methods for transition state(TS) locating and minimum energy…
Multi-agent distributed consensus optimization problems arise in many signal processing applications. Recently, the alternating direction method of multipliers (ADMM) has been used for solving this family of problems. ADMM based distributed…
We present an accelerated algorithm for the solution of static Hamilton-Jacobi-Bellman equations related to optimal control problems. Our scheme is based on a classic policy iteration procedure, which is known to have superlinear…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
This paper presents a topology optimization approach to design 2D contact-aided compliant mechanisms (CCMs) that can trace the desired output paths with more than one kink while experiencing self and/or external contacts. Such CCMs can be…
We present a novel methodology for convex optimization algorithm design using ideas from electric RLC circuits. Given an optimization problem, the first stage of the methodology is to design an appropriate electric circuit whose…
Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of being embedded in a high-dimensional configuration space,…
Parallel computing is omnipresent in today's scientific computer landscape, starting at multicore processors in desktop computers up to massively parallel clusters. While domain decomposition methods have a long tradition in computational…
In this article we discuss and compare different ways to engineer an interface between ultracold atoms and micro- and nanomechanical oscillators. We start by analyzing a direct mechanical coupling of a single atom or ion to a mechanical…
Coherent control of motional degrees of freedom of ultracold atoms in optical lattices offers a promising route towards programmable quantum dynamics with massive particles. We propose and analyze a scheme for implementing coherent…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
Optomechanical crystals, purposely designed and fabricated semiconductor nanostructures, are used to enhance the coupling between the electromagnetic field and the mechanical vibrations of matter at the nanoscale. However, in real…
The alternating minimization (AM) method is a fundamental method for minimizing convex functions whose variable consists of two blocks. How to efficiently solve each subproblems when applying the AM method is the most concerned task. In…
This paper presents an efficient optimization technique for super-resolution two-dimensional (2D) direction of arrival (DOA) estimation by introducing a new formulation of atomic norm minimization (ANM). ANM allows gridless angle estimation…
Adaptive quasicontinuum (QC) methods are important methodologies in molecular mechanics for the simulations of materials with defects, intending to achieve the optimal balance of accuracy and efficiency on the fly. In this study, we propose…
We study a force-based hybrid method that couples atomistic models with nonlinear Cauchy-Born elasticity models. We show that the proposed scheme converges quadratically to the solution of the atomistic model, as the ratio between lattice…