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Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
Tianbo Li, Min Lin, Stephen G. Dale, Zekun Shi, A. H. Castro Neto, Konstantin ‘kostya’ Novoselov, Giovanni Vignale (2024). Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory. arXiv (Cornell University), DOI: 10.48550/arxiv.2411.05033.
Preprint281 days agoD4FT: A Deep Learning Approach to Kohn-Sham Density Functional Theory
Tianbo Li, Min Lin, Zheyuan Hu, Kunhao Zheng, Giovanni Vignale, Kenji Kawaguchi, A. H. Castro Neto, Konstantin ‘kostya’ Novoselov, Shuicheng Yan (2023). D4FT: A Deep Learning Approach to Kohn-Sham Density Functional Theory. arXiv (Cornell University), DOI: 10.48550/arxiv.2303.00399.
Preprint281 days agoDiagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
Tianbo Li, Min Lin, Stephen G. Dale, Zekun Shi, A. H. Castro Neto, Konstantin ‘kostya’ Novoselov, Giovanni Vignale (2025). Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory. Journal of Chemical Theory and Computation, April 28, 2025, pp. 1-9, DOI: 10.1021/acs.jctc.4c01551.
Article260 days agoDiagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
Tianbo Li, Min Lin, Stephen G. Dale, Zekun Shi, A. H. Castro Neto, Konstantin ‘kostya’ Novoselov, Giovanni Vignale (2025). Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory. Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.4c01551.
Article254 days ago