arXiv subjects

Ahsan Javed

Publications and source records attributed to Ahsan Javed.

4 recordsLinked to original sources

arXiv2025

Exchange-Correlation Functionals in 2D Materials: Applications, Challenges, and Limitations

The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational techniques has become increasingly important. Within the framework of density functional theory, this review explores the critical role of exchange-correlation functionals in predicting key material properties such as structural, optoelectronic, magnetic, and thermal. We examine the challenges posed by quantum confinement, anisotropic screening, and van der Waals interactions, which conventional functionals often fail to describe. Advanced approaches, including meta-GGA, hybrid functionals, and many-body perturbation theory (e.g., GW and Bethe-Salpeter equation), are assessed for their improved accuracy in capturing electronic structure and excitonic effects. We further discuss the non-universality of functionals across different 2D material families and the emerging role of machine learning to enhance computational efficiency. Finally, the review outlines current limitations and emerging strategies, providing a roadmap for advancing exchange-correlation functionals and beyond, to enable the practical design and application of 2D materials.

cond-mat.mtrl-sci↗

arXiv2025

Machine Learning-Driven Insights into Excitonic Effects in 2D Materials

Understanding excitonic effects in two-dimensional (2D) materials is critical for advancing their potential in next-generation electronic and photonic devices. In this study, we introduce a machine learning (ML)-based framework to predict exciton binding energies in 2D materials, offering a computationally efficient alternative to traditional methods such as many-body perturbation theory (GW) and the Bethe-Salpeter equation. Leveraging data from the Computational 2D Materials Database (C2DB), our ML models establish connections between cheaply available material descriptors and complex excitonic properties, significantly accelerating the screening process for materials with pronounced excitonic effects. Additionally, Bayesian optimization with Gaussian process regression was employed to efficiently filter materials with largest exciton binding energies, further enhancing the discovery process. Although developed for 2D systems, this approach is versatile and can be extended to three-dimensional materials, broadening its applicability in materials discovery.

cond-mat.mtrl-sci↗

arXiv2024

Imaging transformer for MRI denoising with the SNR unit training: enabling generalization across field-strengths, imaging contrasts, and anatomy

The ability to recover MRI signal from noise is key to achieve fast acquisition, accurate quantification, and high image quality. Past work has shown convolutional neural networks can be used with abundant and paired low and high-SNR images for training. However, for applications where high-SNR data is difficult to produce at scale (e.g. with aggressive acceleration, high resolution, or low field strength), training a new denoising network using a large quantity of high-SNR images can be infeasible. In this study, we overcome this limitation by improving the generalization of denoising models, enabling application to many settings beyond what appears in the training data. Specifically, we a) develop a training scheme that uses complex MRIs reconstructed in the SNR units (i.e., the images have a fixed noise level, SNR unit training) and augments images with realistic noise based on coil g-factor, and b) develop a novel imaging transformer (imformer) to handle 2D, 2D+T, and 3D MRIs in one model architecture. Through empirical evaluation, we show this combination improves performance compared to CNN models and improves generalization, enabling a denoising model to be used across field-strengths, image contrasts, and anatomy.

eess.IV↗

arXiv2020

Robust Autocalibrated Structured Low-Rank EPI Ghost Correction

Purpose: We propose and evaluate a new structured low-rank method for EPI ghost correction called Robust Autocalibrated LORAKS (RAC-LORAKS). The method can be used to suppress EPI ghosts arising from the differences between different readout gradient polarities and/or the differences between different shots. It does not require conventional EPI navigator signals, and is robust to imperfect autocalibration data. Methods: Autocalibrated LORAKS is a previous structured low-rank method for EPI ghost correction that uses GRAPPA-type autocalibration data to enable high-quality ghost correction. This method works well when the autocalibration data is pristine, but performance degrades substantially when the autocalibration information is imperfect. RAC-LORAKS generalizes Autocalibrated LORAKS in two ways. First, it does not completely trust the information from autocalibration data, and instead considers the autocalibration and EPI data simultaneously when estimating low-rank matrix structure. And second, it uses complementary information from the autocalibration data to improve EPI reconstruction in a multi-contrast joint reconstruction framework. RAC-LORAKS is evaluated using simulations and in vivo data, including comparisons to state-of-the-art methods. Results: RAC-LORAKS is demonstrated to have good ghost elimination performance compared to state-of-the-art methods in several complicated EPI acquisition scenarios (including gradient-echo brain imaging, diffusion-encoded brain imaging, and cardiac imaging). Conclusion: RAC-LORAKS provides effective suppression of EPI ghosts and is robust to imperfect autocalibration data.

eess.IV↗