| 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 | 909 | 2020 |
| 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 | 386 | 2020 |
| 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 | 275 | 2017 |
| 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 | 104 | 2018 |
| Edge preference and band gap characters of MoS2 and WS2 nanoribbons SL Xiao, WZ Yu, SP Gao Surface Science 653, 107-112, 2016 | 62 | 2016 |
| 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 | 52 | 2015 |
| 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 | 47 | 2020 |
| 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 | 42 | 2023 |
| 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 | 39 | 2020 |
| 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 | 37 | 2021 |
| GPU acceleration of large-scale full-frequency GW calculations VW Yu, M Govoni Journal of Chemical Theory and Computation 18, 4690-4707, 2022 | 32 | 2022 |
| 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 | 30 | 2020 |
| 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, ... Future Generation Computer Systems, 2024 | 26 | 2024 |
| 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 | 21 | 2022 |
| 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 | 18 | 2023 |
| 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 | 14 | 2021 |
| 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 | 4 | 2022 |
| Accurate frozen core approximation for all-electron density-functional theory VW Yu, J Moussa, V Blum The Journal of Chemical Physics 154, 224107, 2021 | 4 | 2021 |
| First-principles investigation of near-surface divacancies in silicon carbide Y Zhu, VW Yu, G Galli Nano Letters 23, 11453-11460, 2023 | 3 | 2023 |
| GPU-accelerated solution of the Bethe-Salpeter equation for large and heterogeneous systems VW Yu, Y Jin, G Galli, M Govoni arXiv preprint arXiv:2409.15116, 2024 | | 2024 |
