相关论文: Local Order Average-Atom Interatomic Potentials

Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…

Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…

Local lattice distortion (LLD) of refractory high-entropy alloys (RHEAs) plays an essential role in mechanical properties and phase stability. However, the random distribution of multi-principal constituents of RHEAs inhibits the…

We present here a formulation for the calculation of the configuration-averaged optical conductivity in random alloys. Our formulation is based on the augmented-space theorem introduced by one of us [A. Mookerjee, J. Phys. C: Solid State…

The Quantum Approximate Optimization Algorithm (QAOA) is a promising variational quantum algorithm introduced to tackle classically intractable combinatorial optimization problems. This tutorial offers a comprehensive, first-principles…

This paper provides an a~priori error analysis of a localized orthogonal decomposition method (LOD) for the numerical stochastic homogenization of a model random diffusion problem. If the uniformly elliptic and bounded random coefficient…

Monotone optimisation problems admit specialised global solvers such as the Polyblock Outer Approximation (POA) algorithm, but these methods typically require explicit objective and constraint functions. In many applications, these…

Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.…

Dielectric response effects on wave localization in random periodic-on-average layered systems (POAS) are studied. Based on Monte Carlo simulations and products of Random Matrices, statistics of the Lyapunovmexponent are determined…

The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…

Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such…

The Single Ion Differential alpha Measurement (SIDAM) method for measuring fine stucture variations (daa)and its figures of merit are illustrated together with the results produced by means of FeII absorption lines of QSO intervening…

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…

Most localization methods for mixed far-field (FF) and near-field (NF) sources are based on uniform linear array (ULA) rather than sparse linear array (SLA). In this paper, we propose a localization method for mixed FF and NF sources based…

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…

Parameter-efficient fine-tuning (PEFT) methods, such as LoRA, offer compact and effective alternatives to full model fine-tuning by introducing low-rank updates to pre-trained weights. However, most existing approaches rely on global low…

We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…

The method and the advantages of an evolutionary computing based approach using a steady state genetic algorithm (GA) for the parameterization of interatomic potentials for metal oxides within the shell model framework are developed and…

A novel method based on pulse area analysis(PAA) was presented for acquisition nuclear spectrum by the digitizer. PAA method can be used as a substitute for the traditional method of pulse height analysis (PHA). In the PAA method a…

Single atomic sites often determine the functionality and performance of materials, such as catalysts, semi-conductors or enzymes. Computing and understanding the properties of such sites is therefore a crucial component of the rational…