arXiv subjects

Boheng Zhao

Publications and source records attributed to Boheng Zhao.

7 recordsLinked to original sources

arXiv2026

Ab initio-based Deep-Learning Prediction of Carrier Mobility in Strongly Anharmonic Materials

Predicting charge transport in strongly anharmonic materials, particularly ultralow thermal conductors, remains a major challenge for first-principles methods. In such systems, perturbative treatments of electron-phonon interactions and the harmonic phonon picture often break down, necessitating non-perturbative approaches. The ab initio Kubo-Greenwood(aiKG) formalism provides a rigorous framework for evaluating temperature-dependent carrier transport beyond the harmonic approximation. Nevertheless, its practical application is computationally demanding because it requires large supercells, extensive statistical sampling, and extrapolation to the zero-frequency limit. In this work, we introduce an artificial-intelligence(AI)-assisted aiKG framework that incorporates the deep-learning Hamiltonian model. By predicting the Kohn-Sham Hamiltonian with sub-meV accuracy for supercells of up to 250 atoms, the model bypasses the costly iterative self-consistent field calculations while retaining first-principles reliability within the scope of effects captured by the training data. Using a strongly anharmonic thermal insulator, potassium iodide(KI) as a benchmark system, we demonstrate that the proposed approach enables efficient simulations of electronic structure and transport properties from a large supercell. The framework reproduces temperature-dependent carrier mobilities, spectral functions, and effective masses in close agreement with the underlying density functional theory while reducing computational cost to 10%. These results suggest that the AI-assisted aiKG framework can make non-perturbative transport calculations tractable for strongly anharmonic materials, opening a scalable route towards realistic simulations and accelerated discovery of new functional materials.

cond-mat.mtrl-sci↗

arXiv2026

DeepH-pack: A general-purpose neural network package for deep-learning electronic structure calculations

In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial intelligence (AI) have begun to reshape the research landscape, giving rise to the emerging field of deep-learning electronic structure calculations. Despite numerous pioneering studies, the field remains in its early stages; existing software implementations are often fragmented, lacking unified frameworks and standardized interfaces required for broad community adoption. Here we present DeepH-pack, a comprehensive and unified software package that integrates first-principles calculations with deep learning. By incorporating fundamental physical principles into neural-network design, such as the nearsightedness principle and the equivariance principle, DeepH-pack achieves robust cross-scale and cross-material generalizability. This allows models trained on small-scale structures to generalize to large-scale and previously unseen materials. The toolkit preserves first-principles accuracy while accelerating electronic structure calculations by several orders of magnitude, establishing an efficient and intelligent computational paradigm for large-scale materials simulation, high-throughput materials database construction, and AI-driven materials discovery.

cond-mat.mtrl-sci↗

arXiv2025

Cross-Layer Design of Vector-Symbolic Computing: Bridging Cognition and Brain-Inspired Hardware Acceleration

Vector Symbolic Architectures (VSAs) have been widely deployed in various cognitive applications due to their simple and efficient operations. The widespread adoption of VSAs has, in turn, spurred the development of numerous hardware solutions aimed at optimizing their performance. Despite these advancements, a comprehensive and unified discourse on the convergence of hardware and algorithms in the context of VSAs remains somewhat limited. The paper aims to bridge the gap between theoretical software-level explorations and the development of efficient hardware architectures and emerging technology fabrics for VSAs, providing insights from the co-design aspect for researchers from either side. First, we introduce the principles of vector-symbolic computing, including its core mathematical operations and learning paradigms. Second, we provide an in-depth discussion on hardware technologies for VSAs, analyzing analog, mixed-signal, and digital circuit design styles. We compare hardware implementations of VSAs by carrying out detailed analysis of their performance characteristics and tradeoffs, allowing us to extract design guidelines for the development of arbitrary VSA formulations. Third, we discuss a methodology for cross-layer design of VSAs that identifies synergies across layers and explores key ingredients for hardware/software co-design of VSAs. Finally, as a concrete demonstration of this methodology, we propose the first in-memory computing hierarchical cognition hardware system, showcasing the efficiency, flexibility, and scalability of this co-design approach. The paper concludes with a discussion of open research challenges for future explorations.

cs.AR↗

arXiv2024

Neural-network Density Functional Theory Based on Variational Energy Minimization

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven supervised learning, making the developments of neural networks and DFT isolated from each other. In this work, we present a theoretical framework of neural-network DFT, which unifies the optimization of neural networks with the variational computation of DFT, enabling physics-informed unsupervised learning. Moreover, we develop a differential DFT code incorporated with deep-learning DFT Hamiltonian, and introduce algorithms of automatic differentiation and backpropagation into DFT, demonstrating the capability of neural-network DFT. The physics-informed neural-network architecture not only surpasses conventional approaches in accuracy and efficiency, but also offers a new paradigm for developing deep-learning DFT methods.

physics.comp-ph↗

arXiv2024

Deep learning density functional theory Hamiltonian in real space

Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian matrices, they are limited to DFT programs using localized atomic-like bases and heavily depend on the form of the bases. Here, we propose the DeepH-r method for deep-learning DFT Hamiltonians in real space, facilitating the prediction of DFT Hamiltonian in a basis-independent manner. An equivariant neural network architecture for modeling the real-space DFT potential is developed, targeting a more fundamental quantity in DFT. The real-space potential exhibits simplified principles of equivariance and enhanced nearsightedness, further boosting the performance of deep learning. When applied to evaluate the Hamiltonian matrix, this method significantly improved in accuracy, as exemplified in multiple case studies. Given the abundance of data in the real-space potential, this work may pave a novel pathway for establishing a ``large materials model" with increased accuracy.

physics.comp-ph↗

arXiv2024

Improving density matrix electronic structure method by deep learning

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In this work, we introduce a neural-network method for modeling the DFT density matrix, a fundamental yet previously unexplored quantity in deep-learning electronic structure. Utilizing an advanced neural network framework that leverages the nearsightedness and equivariance properties of the density matrix, the method demonstrates high accuracy and excellent generalizability in multiple example studies, as well as capability to precisely predict charge density and reproduce other electronic structure properties. Given the pivotal role of the density matrix in DFT as well as other computational methods, the current research introduces a novel approach to the deep-learning study of electronic structure properties, opening up new opportunities for deep-learning enhanced computational materials study.

physics.comp-ph↗

arXiv2023

AmbiGen: Generating Ambigrams from Pre-trained Diffusion Model

Ambigrams are calligraphic designs that have different meanings depending on the viewing orientation. Creating ambigrams is a challenging task even for skilled artists, as it requires maintaining the meaning under two different viewpoints at the same time. In this work, we propose to generate ambigrams by distilling a large-scale vision and language diffusion model, namely DeepFloyd IF, to optimize the letters' outline for legibility in the two viewing orientations. Empirically, we demonstrate that our approach outperforms existing ambigram generation methods. On the 500 most common words in English, our method achieves more than an 11.6% increase in word accuracy and at least a 41.9% reduction in edit distance.

cs.CV↗