相关论文: Local Order Average-Atom Interatomic Potentials

In this paper, we introduce LOTUS (Layer-Ordered Temporally-Unified Schedules), which is a framework that restructures QAOA from a high-dimensional, chaotic search into a low-dimensional dynamical system. By replacing independent layer-wise…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

The quasi-nonlocal quasicontinuum method (QNL) is a consistent hybrid coupling method for atomistic and continuum models. Embedded atom models are empirical many-body potentials that are widely used for FCC metals such as copper and…

High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…

In this paper, we propose a novel non-standard Local Fourier Analysis (LFA) variant for accurately predicting the multigrid convergence of problems with random and jumping coefficients. This LFA method is based on a specific basis of the…

Principal Component Analysis (PCA) minimizes the reconstruction error given a class of linear models of fixed component dimensionality. Probabilistic PCA adds a probabilistic structure by learning the probability distribution of the PCA…

One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network…

As distributed systems increase in size, the need for scalable algorithms becomes more and more important. We argue that in the context of system identification, an essential building block of any scalable algorithm is the ability to…

The Quantum Approximate Optimization Algorithm (QAOA) is a leading candidate for demonstrating quantum advantage on near-term devices, yet the physical origins of its efficacy remain poorly understood. In this work, we study QAOA for random…

We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…

Quantum sensors can potentially achieve the Heisenberg limit of sensitivity over a large dynamic range using quantum algorithms. The adaptive phase estimation algorithm (PEA) is one example that was proven to achieve such high sensitivities…

In our previous work, a reduced order model (ROM) for a stochastic system was made, where noisy data was projected onto principal component analysis (PCA)-derived basis vectors to obtain an accurate reconstruction of the noise-free data.…

In the field of artificial intelligence, AI models are frequently described as `black boxes' due to the obscurity of their internal mechanisms. It has ignited research interest on model interpretability, especially in attribution methods…

Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…

The Quantum Approximate Optimization Algorithm (QAOA) requires that circuit parameters are determined that allow one to sample from high-quality solutions to combinatorial optimization problems. Such parameters can be obtained using either…

The rapid evolution of quantum computing hardware opens up new avenues in the simulation of energy materials. Today's quantum annealers are able to tackle complex combinatorial optimization problems. A formidable challenge of this type is…

First-principles full potential calculations based on Zeroth Order Regular Approximation (ZORA) relativistic Hamiltonian and Kohn-Sham form of Density Functional Theory (KS DFT) in local spin density approximation (LSDA) are reported for…

In this paper we present algorithms for an efficient implementation of the Localized Orthogonal Decomposition method (LOD). The LOD is a multiscale method for the numerical simulation of partial differential equations with a continuum of…

In this work, we propose a new randomized algorithm for computing a low-rank approximation to a given matrix. Taking an approach different from existing literature, our method first involves a specific biased sampling, with an element being…

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…