Takip et
Yi Yao
Yi Yao
The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt
duke.edu üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems
Y Yao, Y Kanai
The Journal of chemical physics 146 (22), 2017
1132017
Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power
DC Yost, Y Yao, Y Kanai
Physical Review B 96 (11), 115134, 2017
782017
Free energy profile of NaCl in water: first-principles molecular dynamics with SCAN and ωB97X-V exchange–correlation functionals
Y Yao, Y Kanai
Journal of chemical theory and computation 14 (2), 884-893, 2018
632018
Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer
Y Yao, ML Berkowitz, Y Kanai
The Journal of Chemical Physics 143 (24), 2015
612015
Role of charge transfer in water diffusivity in aqueous ionic solutions
Y Yao, Y Kanai, ML Berkowitz
The journal of physical chemistry letters 5 (15), 2711-2716, 2014
572014
All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals
C Liu, J Kloppenburg, Y Yao, X Ren, H Appel, Y Kanai, V Blum
The Journal of Chemical Physics 152 (4), 2020
562020
Electronic stopping power in liquid water for protons and α particles from first principles
KG Reeves, Y Yao, Y Kanai
Physical Review B 94 (4), 041108, 2016
552016
All-electron periodic implementation with numerical atomic orbital basis functions: Algorithm and benchmarks
X Ren, F Merz, H Jiang, Y Yao, M Rampp, H Lederer, V Blum, M Scheffler
Physical Review Materials 5 (1), 013807, 2021
522021
-Shell Core-Electron Excitations in Electronic Stopping of Protons in Water from First Principles
Y Yao, DC Yost, Y Kanai
Physical Review Letters 123 (6), 066401, 2019
462019
Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional
Y Yao, Y Kanai
The Journal of Chemical Physics 153 (4), 2020
442020
All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies
Y Yao, D Golze, P Rinke, V Blum, Y Kanai
Journal of Chemical Theory and Computation 18 (3), 1569-1583, 2022
402022
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation
C Shepard, R Zhou, DC Yost, Y Yao, Y Kanai
The Journal of Chemical Physics 155 (10), 2021
382021
Propagation of maximally localized Wannier functions in real-time TDDFT
DC Yost, Y Yao, Y Kanai
The Journal of chemical physics 150 (19), 2019
322019
Electron dynamics in extended systems within real-time time-dependent density-functional theory
A Kononov, CW Lee, TP dos Santos, B Robinson, Y Yao, Y Yao, ...
MRS communications 12 (6), 1002-1014, 2022
312022
Nuclear quantum effect and its temperature dependence in liquid water from random phase approximation via artificial neural network
Y Yao, Y Kanai
The journal of physical chemistry letters 12 (27), 6354-6362, 2021
312021
Large scale quantum chemistry with tensor processing units
R Pederson, J Kozlowski, R Song, J Beall, M Ganahl, M Hauru, ...
Journal of Chemical Theory and Computation 19 (1), 25-32, 2022
262022
All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework
J Hekele, Y Yao, Y Kanai, V Blum, P Kratzer
The Journal of Chemical Physics 155 (15), 2021
242021
Charge transfer states and carrier generation in 1D organolead iodide semiconductors
E Amerling, Y Zhai, BW Larson, Y Yao, B Fluegel, Z Owczarczyk, H Lu, ...
Journal of Materials Chemistry A 9 (26), 14977-14990, 2021
172021
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
S Kokott, F Merz, Y Yao, C Carbogno, M Rossi, V Havu, M Rampp, ...
The Journal of Chemical Physics 161 (2), 2024
162024
First-principles modeling of electronic stopping in complex matter under ion irradiation
DC Yost, Y Yao, Y Kanai
The Journal of Physical Chemistry Letters 11 (1), 229-237, 2019
162019
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