85 citations · 184 across the 17 of their papers we have counts for
17 papers
First-principles cumulant approach to the vibronic structure of spin defects
Jinsoo Park, Yu Jin, Arpan Kundu +2
Color centers in wide-band-gap semiconductors are leading platforms for solid-state quantum technologies, yet a quantitative description of their vibronic structure has remained el…
Nitrogen Vacancy Centers in Hexagonal Diamond Exhibit Long Coherence Times
Gabriel Kumar, Siyuan Chen, Victor Wen-zhe Yu +1
We show that negatively charged nitrogen-vacancy (NV) centers in the hexagonal diamond polymorph lonsdaleite offer a route to spin qubits with enhanced coherence relative to their…
Analytical Forces from the Bethe-Salpeter Equation for Large-Scale Excited-State Relaxation
Yu Jin, Victor Wen-zhe Yu, Marco Govoni +1
We present an efficient plane-wave implementation of analytical nuclear forces for electronic excited states described by the Bethe-Salpeter equation (BSE). The formulation combine…
Multireference Density Matrix Embedding for Spin-Phonon Relaxation
Shreya Verma, Antonio L. Mariano, Matthew R. Hermes +3
Spin-phonon coupling governs magnetic relaxation in numerous systems including single-molecule magnets and molecular spin qubits. In most cases, the accurate prediction of spin rel…
The WEST code for large-scale excited-state materials simulations
Victor Wen-zhe Yu, Siyuan Chen, Yu Jin +5
We present WEST, an open-source plane-wave pseudopotential code for large-scale excited-state materials simulations, and describe its theoretical foundations, software architecture…
First-principles calculations of internal conversion processes in spin defects
Stefano Paolo Villani, Yu Jin, Giulia Galli
Optically active spin defects are foundational for quantum technologies, yet common approximations underestimate their internal conversion (IC) rates by orders of magnitude. We pro…
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…
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…
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…
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…
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…
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…
GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
Victor Wen-zhe Yu, Yu Jin, Giulia Galli +1
We present a massively parallel, GPU-accelerated implementation of the Bethe-Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical abso…
An NV- center in magnesium oxide as a spin qubit for hybrid quantum technologies
Vrindaa Somjit, Joel Davidsson, Yu Jin +1
Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications…
Temperature dependent spin-phonon coupling of boron-vacancy centers in hexagonal boron nitride
Zhongyuan Liu, Ruotian Gong, Benchen Huang +9
The negatively charged boron-vacancy center () in hexagonal boron nitride (hBN) has recently emerged as a highly promising quantum sensor. Compared to th…
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…
Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
Yu Jin, Victor Wen-zhe Yu, Marco Govoni +2
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for…