Yi Yao
Duke University
H-index: 14
North America-United States
Top articles of Yi Yao
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
arXiv preprint arXiv:2403.10343
2024/3/15
Performance-Portable Implementation of SISSO++ and its Application in Materials’ Mobility Prediction
Bulletin of the American Physical Society
2024/3/5
Roadmap on Data-Centric Materials Science
2024/3/1
Stefan Bauer
H-Index: 3
Tristan Bereau
H-Index: 16
Volker Blum
H-Index: 36
Mario Boley
H-Index: 13
Sebastian Eibl
H-Index: 6
Pawan Goyal
H-Index: 18
Lara Kabalan
H-Index: 6
Christoph Koch
H-Index: 26
Thomas Kosch
H-Index: 15
Yue Li
H-Index: 12
Florian Merz
H-Index: 1
Mariana Rossi
H-Index: 3
Markus Scheidgen
H-Index: 7
Yi Yao
H-Index: 4
Meng Zhao
H-Index: 7
Exploration, Prediction, and Experimental Verification of Structure and Optoelectronic Properties in I2-Eu-IV-X4 (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se …
Chemistry of Materials
2023/12/18
Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by and
PRX Energy
2023/6/8
Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1–xSex)3
Chemistry of Materials
2023/1/10
All-electron BSE@ GW method for Extended Systems with Numeric Atom-Centered Orbitals
APS March Meeting Abstracts
2023
Towards Exascale Hybrid Electronic-Structure Theory Calculations beyond 10,000 Atoms
APS March Meeting Abstracts
2023
Performance Boosting Portable Acceleration of SISSO++ for Symbolic Descriptor Learning
APS March Meeting Abstracts
2023
Exact constraints and appropriate norms in machine-learned exchange-correlation functionals
The Journal of Chemical Physics
2022/5/27
All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies
Journal of Chemical Theory and Computation
2022/2/9
Massively-Parallel Real-time TDDFT using Plane-wave Pseudopotential Formulation: Application to Studying Electronic Excitation in Solvated DNA.
APS March Meeting Abstracts
2022
Property Exploration and Structure Prediction of Eu-including Defect-Resistant I2-Eu-IV-X4 (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se) Chalcogenide Semiconductors
APS March Meeting Abstracts
2022
All-electron BSE@ GW method for K-edge Core Electron Excitation Energy
APS March Meeting Abstracts
2022
Large scale quantum chemistry with tensor processing units
Journal of Chemical Theory and Computation
2022/12/12
Electron dynamics in extended systems within real-time time-dependent density-functional theory
2022/12
All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework
The Journal of Chemical Physics
2021/10/20
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation
The Journal of Chemical Physics
2021/9/14
Nuclear quantum effect and its temperature dependence in liquid water from random phase approximation via artificial neural network
The journal of physical chemistry letters
2021/7/7
All-electron periodic implementation with numerical atomic orbital basis functions: Algorithm and benchmarks
Physical Review Materials
2021/1/28
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