相关论文: InterMat: Accelerating Band Offset Prediction in S…

This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…

We explore the potential of Graph Neural Networks (GNNs) to improve the performance of high-dimensional effective field theory parameter fits to collider data beyond traditional rectangular cut-based differential distribution analyses. In…

Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction $\alpha$ of Hartree-Fock exchange. For each bulk component, the fraction $\alpha$ is tuned to…

Narrowing the performance gap between optimal and feasible detection in inter-symbol interference (ISI) channels, this paper proposes to use graph neural networks (GNNs) for detection that can also be used to perform joint detection and…

Language Models pretrained on large textual data have been shown to encode different types of knowledge simultaneously. Traditionally, only the features from the last layer are used when adapting to new tasks or data. We put forward that,…

The frequency-dependent optical spectrum is pivotal for a broad range of applications, from material characterization to optoelectronics and energy harvesting. Data-driven surrogate models, trained on density functional theory (DFT) data,…

Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. With increasing demands on lithium batteries to operate at lower temperatures and higher currents, it is crucial to understand…

Majorana zero modes, with prospective applications in topological quantum computing, are expected to arise in superconductor/semiconductor interfaces, such as $\beta$-Sn and InSb. However, proximity to the superconductor may also adversely…

Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…

The large computing and memory cost of deep neural networks (DNNs) often precludes their use in resource-constrained devices. Quantizing the parameters and operations to lower bit-precision offers substantial memory and energy savings for…

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…

In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…

In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…

We propose the use of deep neural networks (DNN) for solving the problem of inferring the position and relevant properties of lanes of urban roads with poor or absent horizontal signalization, in order to allow the operation of autonomous…

Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous…

Overcoming the challenge of limited data availability within materials science is crucial for the broad-based applicability of machine learning within materials science. One pathway to overcome this limited data availability is to use the…