| 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 | 107 | 2018 |
| Nonlocal kinetic energy functionals by functional integration W Mi, A Genova, M Pavanello 255th ACS National Meeting, 2018 | 80 | 2018 |
| ATLAS: A real-space finite-difference implementation of orbital-free density functional theory W Mi, X Shao, C Su, Y Zhou, S Zhang, Q Li, H Wang, L Zhang, M Miao, ... Computer Physics Communications 200, 87-95, 2016 | 58 | 2016 |
| DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations X Shao, K Jiang, W Mi, A Genova, M Pavanello Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (1), e1482, 2021 | 53 | 2021 |
| Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations W Mi, K Luo, SB Trickey, M Pavanello Chemical Reviews 123 (21), 12039-12104, 2023 | 49 | 2023 |
| Orbital-free density functional theory correctly models quantum dots when asymptotics, nonlocality, and nonhomogeneity are accounted for W Mi, M Pavanello Physical Review B 100 (4), 041105, 2019 | 44 | 2019 |
| Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory Q Xu, C Ma, W Mi, Y Wang, Y Ma Nature Communications 13, 1385, 2022 | 28 | 2022 |
| Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces X Shao, W Mi, M Pavanello Physical Review B 104 (4), 045118, 2021 | 28 | 2021 |
| First-principle optimal local pseudopotentials construction via optimized effective potential method W Mi, S Zhang, Y Wang, Y Ma, M Miao The Journal of chemical physics 144 (13), 2016 | 28 | 2016 |
| Nonlocal Subsystem Density Functional Theory W Mi, M Pavanello The Journal of Physical Chemistry Letters 11 (1), 272-279, 2020 | 25 | 2020 |
| eQE 2.0: Subsystem DFT beyond GGA functionals W Mi, X Shao, A Genova, D Ceresoli, M Pavanello Computer Physics Communications 269, 108122, 2021 | 20 | 2021 |
| Ab Initio Structure and Dynamics of CO2 at Supercritical Conditions W Mi, P Ramos, J Maranhao, M Pavanello The Journal of Physical Chemistry Letters 10 (24), 7554-7559, 2019 | 18 | 2019 |
| Efficient DFT solver for nanoscale simulations and beyond X Shao, W Mi, M Pavanello The Journal of Physical Chemistry Letters 12 (17), 4134-4139, 2021 | 17 | 2021 |
| GGA-level subsystem DFT achieves Sub-kcal/mol accuracy intermolecular interactions by mimicking nonlocal functionals X Shao, W Mi, M Pavanello Journal of Chemical Theory and Computation 17 (6), 3455-3461, 2021 | 14 | 2021 |
| O (N log N) scaling method to evaluate the ion–electron potential of crystalline solids X Shao, W Mi, Q Xu, Y Wang, Y Ma The Journal of chemical physics 145 (18), 2016 | 10 | 2016 |
| Recent advancements and challenges in orbital‐free density functional theory Q Xu, C Ma, W Mi, Y Wang, Y Ma Wiley Interdisciplinary Reviews: Computational Molecular Science 14 (3), e1724, 2024 | 8 | 2024 |
| Density embedding method for nanoscale molecule–metal interfaces X Shao, W Mi, M Pavanello The Journal of Physical Chemistry Letters 13 (31), 7147-7154, 2022 | 7 | 2022 |
| eDFTpy: An object-oriented platform for density embedding simulations X Shao, W Mi, M Pavanello | 5 | 2022 |
| Chuanxun Su, Yuanyuan Zhou, Shoutao Zhang, Quan Li, Hui Wang, Lijun Zhang, Maosheng Miao, Yanchao Wang, et al. ATLAS: A realspace finite-difference implementation of … W Mi, X Shao Computer Physics Communications 200 (87-95), 43, 2016 | 5 | 2016 |
| Nonlocal free-energy density functional for a broad range of warm dense matter simulations C Ma, M Chen, Y Xie, Q Xu, W Mi, Y Wang, Y Ma Physical Review B 110 (8), 085113, 2024 | 3 | 2024 |
Michele PavanelloProfessor, Rutgers University-NewarkVerified email at rutgers.edu
