A proof-of-concept computational framework that integrates physics-guided quantum-mechanical modelling with data-driven machine learning to explore correlations between quantum characteristics and energy-material performance indicators and validate the internal consistency of the proposed workflow is presented.
The quantum-mechanical findings show that many body interactions, such as exciton dissociation dynamics and the contribution of quantum tunneling to charge transfer, can predict photocatalytic responses in new emerging quantum materials.
Sandeep Gupta, Kanad Ray, Miller Toledo-Solano et al.· Materials for Quantum Techno...· 0 citations
Quantum transport simulations that combine density functional theory (DFT) with the nonequilibrium Green's function formalism (DFT-NEGF) are important to modern technology, yet their unfavorable scaling has long confined predictive simulations to small, idealized systems far below the ten-thousand-atom scale of realist...
Bang Liu, Yang Zhong, Zhi-Xin Guo et al.· 0 citations
This work presents a hybrid DFT-Quantum Embedding (QDFT) framework integrating classical HPC-based DFT with a quantum electronic-structure solver, demonstrating quantum embedding's potential to improve selected electronic-structure properties while retaining classical HPC's scalability.
N. Manglani, S. Maity, Shashank Sharma et al.· 0 citations
Introduction:
Quantum computing has the potential to transform scientific computing by providing efficient algorithms for solving large-scale numerical problems that arise in engineering and materials science. However, integrating quantum algorithms into multiscale mechanics remains largely unexplored due to the com...
Ying-Bin Chen, Shao-Ping Xiao· Academia Quantum· 0 citations
We propose a framework for incorporating quantum-computing-based electronic-structure calculations into universal machine-learning interatomic potentials (uMLIPs). Rather than constructing an interatomic potential from scratch, we refine a pretrained DFT-based uMLIP using a small set of accurate reference energies obta...
Atomistic descriptions of hydrogen diffusion and trapping at defects are essential for understanding hydrogen embrittlement. As the lightest solute in metals, hydrogen exhibits nuclear quantum effects that alter these processes even at room temperature. Explicit treatment of such effects is computationally demanding, l...
Kazuma Ito· 0 citations
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