activity
20232026
most citedQuantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

85 citations · 184 across the 17 of their papers we have counts for

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Showing 2025Show all

6 papers · 1 filter

quant-ph2025

Elucidating the Inter-system Crossing of the Nitrogen-Vacancy Center up to Megabar Pressures

Benchen Huang, Srinivas V. Mandyam, Weijie Wu +12

The integration of Nitrogen-Vacancy color centers into diamond anvil cells has opened the door to quantum sensing at megabar pressures. Despite a multitude of experimental demonstr…

cond-mat.mtrl-sci2025★ 6 cited

Towards dislocation-driven quantum interconnects

Cunzhi Zhang, Victor Wen-zhe Yu, Yu Jin +4

A central problem in the deployment of quantum technologies is the realization of robust architectures for quantum interconnects. We propose to engineer interconnects in semiconduc…

cond-mat.mtrl-sci2025★ 16 cited

Advances in Quantum Defect Embedding Theory

Siyuan Chen, Victor Wen-zhe Yu, Yu Jin +2

Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, fo…

cond-mat.mtrl-sci2025

Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides

Jiawei Zhan, Marco Govoni, Giulia Galli

Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH fu…

cond-mat.mtrl-sci2025★ 13 cited

First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation

Yu Jin, Jinsoo Park, Marquis M. McMillan +9

Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processe…

cond-mat.str-el2025

Strongly correlated states of transition metal spin defects: the case of an iron impurity in aluminum nitride

Leon Otis, Yu Jin, Victor Wen-zhe Yu +3

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We con…