相关论文: Achieving Empirical Potential Efficiency with DFT …

Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…

Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…

We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…

Deep Neural Networks (DNNs) have been proven to be exceptionally effective and have been applied across diverse domains within deep learning. However, as DNN models increase in complexity, the demand for reduced computational costs and…

We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…

The mechanical and thermal performance of high-entropy ceramics are critical to their use in extreme conditions. However, the vast composition space of high-entropy ceramic significantly hinders their development with desired mechanical and…

Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…

In this article, we present a new EEG signal classification framework by integrating the complex-valued and real-valued Convolutional Neural Network(CNN) with discrete Fourier transform (DFT). The proposed neural network architecture…

Nuclear coherent population transfer (NCPT) offers numerous potential applications, particularly in next-generation nuclear clocks and nuclear batteries. However, the realization of high fidelity, fast operation, and low energy consumption…

Convolutional neural networks (CNNs) and transformer architectures offer strengths for modeling temporal data: CNNs excel at capturing local patterns and translational invariances, while transformers effectively model long-range…

The diffusive phase transformations occurring in feldspar, a common mineral in the crust of the Earth, are essential for reconstructing the thermal histories of magmatic and metamorphic rocks. Due to the long timescales over which these…

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the cost of calculating the adsorption…

We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.

We developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc blende-phase Cd/Zn-Te/Se/S compounds, important for CdTe-based…

The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on…

We perform Bayesian model calibration of two-nucleon ($NN$) low-energy constants (LECs) appearing in an $NN$ interaction based on pionless effective field theory (EFT). The calibration is carried out for potentials constructed using naive…

We present a physically-motivated topology of a deep neural network that can efficiently infer extensive parameters (such as energy, entropy, or number of particles) of arbitrarily large systems, doing so with O(N) scaling. We use a form of…

It is essential to explore the stability and activity of real-system nanoparticles theoretically. While applications of theoretical methods for this purpose can be found in literature, the expensive computational costs of conventional…

Neural networks (NNs) can achieved high performance in various fields such as computer vision, and natural language processing. However, deploying NNs in resource-constrained safety-critical systems has challenges due to uncertainty in the…

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…