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Victor Wen-zhe Yu
Victor Wen-zhe Yu
Materials Science Division, Argonne National Laboratory
Dirección de correo verificada de anl.gov
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of Chemical Physics 152, 124101, 2020
7352020
Siesta: Recent developments and applications
A García, N Papior, A Akhtar, E Artacho, V Blum, E Bosoni, P Brandimarte, ...
The Journal of Chemical Physics 152, 204108, 2020
3062020
Urea‐modified carbon nitrides: Enhancing photocatalytic hydrogen evolution by rational defect engineering
VW Lau, VW Yu, F Ehrat, T Botari, I Moudrakovski, T Simon, V Duppel, ...
Advanced Energy Materials 7, 1602251, 2017
2492017
ELSI: A unified software interface for Kohn–Sham electronic structure solvers
VW Yu, F Corsetti, A García, WP Huhn, M Jacquelin, W Jia, B Lange, L Lin, ...
Computer Physics Communications 222, 267-285, 2018
992018
Edge preference and band gap characters of MoS2 and WS2 nanoribbons
SL Xiao, WZ Yu, SP Gao
Surface Science 653, 107-112, 2016
582016
Band gap characters and ferromagnetic/antiferromagnetic coupling in group-IV monolayers tuned by chemical species and hydrogen adsorption configurations
WZ Yu, JA Yan, SP Gao
Nanoscale Research Letters 10, 351, 2015
512015
ELSI – an open infrastructure for electronic structure solvers
VW Yu, C Campos, W Dawson, A García, V Havu, B Hourahine, WP Huhn, ...
Computer Physics Communications 256, 107459, 2020
422020
GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions
WP Huhn, B Lange, VW Yu, M Yoon, V Blum
Computer Physics Communications 254, 107314, 2020
342020
GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and Hermitian eigenproblems
VW Yu, J Moussa, P Kůs, A Marek, P Messmer, M Yoon, H Lederer, ...
Computer Physics Communications 262, 107808, 2021
302021
The CECAM electronic structure library and the modular software development paradigm
MJT Oliveira, N Papior, Y Pouillon, V Blum, E Artacho, D Caliste, ...
The Journal of Chemical Physics 153, 024117, 2020
262020
Roadmap on electronic structure codes in the exascale era
V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ...
Modelling and Simulation in Materials Science and Engineering 31, 063301, 2023
202023
GPU acceleration of large-scale full-frequency GW calculations
VW Yu, M Govoni
Journal of Chemical Theory and Computation 18, 4690-4707, 2022
172022
On the optical anisotropy in 2D metal-halide perovskites
M Steger, SM Janke, PC Sercel, BW Larson, H Lu, X Qin, VW Yu, V Blum, ...
Nanoscale 14, 752-765, 2022
172022
Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids
R Zhao, VW Yu, K Zhang, Y Xiao, Y Zhang, V Blum
Physical Review B 103, 245144, 2021
122021
Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
Y Jin, VW Yu, M Govoni, AC Xu, G Galli
Journal of Chemical Theory and Computation 19, 8689-8705, 2023
52023
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Y Alexeev, M Amsler, P Baity, MA Barroca, S Bassini, T Battelle, D Camps, ...
arXiv preprint arXiv:2312.09733, 2023
32023
Boron nitride on SiC (0001)
YR Lin, M Franke, S Parhizkar, M Raths, VW Yu, TL Lee, S Soubatch, ...
Physical Review Materials 6, 064002, 2022
22022
Accurate frozen core approximation for all-electron density-functional theory
VW Yu, J Moussa, V Blum
The Journal of Chemical Physics 154, 224107, 2021
22021
First-principles investigation of near-surface divacancies in silicon carbide
Y Zhu, VW Yu, G Galli
Nano Letters 23, 11453-11460, 2023
2023
Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations
R Laasner, W Huhn, J Colell, T Theis, V Yu, W Warren, V Blum
arXiv preprint arXiv:1805.12225, 2018
2018
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Artículos 1–20