| SPARC: Simulation package for ab-initio real-space calculations Q Xu, A Sharma, B Comer, H Huang, E Chow, AJ Medford, JE Pask, ... SoftwareX 15, 100709, 2021 | 58 | 2021 |
| 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 (6), 063301, 2023 | 34 | 2023 |
| Discrete discontinuous basis projection method for large-scale electronic structure calculations Q Xu, P Suryanarayana, JE Pask The Journal of chemical physics 149 (9), 2018 | 29 | 2018 |
| M-SPARC: Matlab-simulation package for ab-initio real-space calculations Q Xu, A Sharma, P Suryanarayana SoftwareX 11, 100423, 2020 | 22 | 2020 |
| On preconditioning the self-consistent field iteration in real-space Density Functional Theory S Kumar, Q Xu, P Suryanarayana Chemical Physics Letters 739, 136983, 2020 | 18 | 2020 |
| Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals CM Diaz, P Suryanarayana, Q Xu, T Baruah, JE Pask, RR Zope The Journal of Chemical Physics 154 (8), 2021 | 14 | 2021 |
| Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces SJ Sahoo, Q Xu, X Lei, D Staros, GR Iyer, B Rubenstein, ... ChemPhysChem 25 (10), e202300688, 2024 | 5 | 2024 |
| SPARC v2. 0.0: Spin-orbit coupling, dispersion interactions, and advanced exchange–correlation functionals B Zhang, X Jing, Q Xu, S Kumar, A Sharma, L Erlandson, SJ Sahoo, ... Software Impacts 20, 100649, 2024 | 5 | 2024 |
| Real-space density kernel method for Kohn–Sham density functional theory calculations at high temperature Q Xu, X Jing, B Zhang, JE Pask, P Suryanarayana The Journal of Chemical Physics 156 (9), 2022 | 5 | 2022 |
| Optimal tmd-based control strategy for humaninduced vibrations X Wang, IM Dıaz, E Pereira, Q Xu 3rd International Conference on Mechanical Models in Structural Engineering …, 2015 | 5 | 2015 |
| Self-consistent convolutional density functional approximations: Formulation and application to adsorption at metal surfaces SJ Sahoo, Q Xu, X Lei, D Staros, GR Iyer, B Rubenstein, ... arXiv preprint arXiv:2308.05310, 2023 | 1 | 2023 |
| Version 2.0. 0--SPARC: Simulation Package for Ab-initio Real-space Calculations B Zhang, X Jing, Q Xu, S Kumar, A Sharma, L Erlandson, SJ Sahoo, ... arXiv preprint arXiv:2305.07679, 2023 | 1 | 2023 |
| Cover Feature: Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces (ChemPhysChem 10/2024) SJ Sahoo, Q Xu, X Lei, D Staros, GR Iyer, B Rubenstein, ... ChemPhysChem 25 (10), e202400462, 2024 | | 2024 |
| Self-consistent convolutional density functional approximations: Formulation and application to adsorption at metal surfaces S Jagriti Sahoo, Q Xu, X Lei, D Staros, GR Iyer, B Rubenstein, ... arXiv e-prints, arXiv: 2308.05310, 2023 | | 2023 |
| Accelerating real-space methods by discontinuous projection J Pask, Q Xu, P Suryanarayana APS March Meeting Abstracts 2021, F19. 002, 2021 | | 2021 |
| Discrete discontinuous basis projection (DDBP) method for large-scale electronic structure calculations Q Xu, P Suryanarayana, J Pask APS March Meeting Abstracts 2021, S19. 007, 2021 | | 2021 |
Phanish SuryanarayanaProfessor, Georgia Institute of TechnologyVerified email at ce.gatech.edu