相关论文: Local Order Average-Atom Interatomic Potentials
The problem of direction of arrival (DOA) estimation has been studied for decades as an essential technology in enabling radar, wireless communications, and array signal processing related applications. In this paper, the DOA estimation…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
This paper describes a novel theoretical characterization of the performance of non-local means (NLM) for noise removal. NLM has proven effective in a variety of empirical studies, but little is understood fundamentally about how it…
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…
We introduce a correlated measurement noise model that can be efficiently described and characterized, and which admits effective noise-mitigation on the level of marginal probability distributions. Noise mitigation can be performed up to…
United-Atom (UA) force fields are usually constructed using a Boltzmann-inverse method based on distributions obtained from Monte-Carlo simulations. A new method of constructing UA force fields from All-Atom (AA) molecular dynamics…
Cellular automata are capable of developing complex behaviors based on simple local interactions between their elements. Some of these characteristics have been used to propose and improve meta-heuristics for global optimization; however,…
This paper concerns a high-dimensional stochastic programming problem of minimizing a function of expected cost with a matrix argument. To this problem, one of the most widely applied solution paradigms is the sample average approximation…
The Lov\'asz Local Lemma is a versatile result in probability theory, characterizing circumstances in which a collection of $n$ `bad events', each occurring with probability at most $p$ and dependent on a set of underlying random variables,…
Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical interatomic potentials. The SRO parameter defined by Cowley…
A general method is proposed for calculating a fully k-dependent, continuous, and causal spectral function A(k,E) within the recently introduced nonlocal version of the coherent-potential approximation (NLCPA). The method involves the…
Machine learning (ML) has become widely used in the development of interatomic potentials for molecular dynamics simulations. However, most ML potentials are still much slower than classical interatomic potentials and are usually trained…
Quantum estimation theory provides optimal observations for various estimation problems for unknown parameters in the state of the system under investigation. However, the theory has been developed under the assumption that every observable…
This paper investigates parametric direction-of-arrival (DOA) estimation in a particular context: i) each sensor is characterized by an unknown complex gain and ii) the array consists of a collection of subarrays which are substantially…
Unsupervised anomaly detection aims to detect defective parts of a sample by having access, during training, to a set of normal, i.e. defect-free, data. It has many applications in fields, such as industrial inspection or medical imaging,…
We consider the problem of learning an $\varepsilon$-optimal policy in controlled dynamical systems with low-rank latent structure. For this problem, we present LoRa-PI (Low-Rank Policy Iteration), a model-free learning algorithm…
CrCoNi medium-entropy alloys exhibit exceptional mechanical properties arising from pronounced chemical complexity, including short-range order (SRO), and low stacking fault energy, posing challenges for large-scale atomistic simulations.…
Reduced Order Models (ROMs) are of considerable importance in many areas of engineering in which computational time presents difficulties. Established approaches employ projection-based reduction such as Proper Orthogonal Decomposition,…
Localization of a wireless mobile device or a robot in indoor and GPS-denied environments is a difficult problem, particularly in dynamic scenarios where traditional cameras and LIDAR-based alternative sensing and localization modalities…
The Quantum Approximate Optimization Algorithm (QAOA), which is a variational quantum algorithm, aims to give sub-optimal solutions of combinatorial optimization problems. It is widely believed that QAOA has the potential to demonstrate…