Biswajit Santra
Affiliations: | 2006-2010 | Theory | Fritz Haber Institute of the Max Planck Society |
| 2012-2017 | Chemistry | Princeton University, Princeton, NJ | |
| 2018- | Physics | Temple University, Philadelphia, PA, United States |
Area:
computational physics, computational chemistryWebsite:
https://sites.google.com/view/bsantra/Google:
"Biswajit Santra"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Matthias Scheffler | grad student | 2006-2010 | Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin |
| Roberto Car | post-doc | 2012-2017 | Princeton (Chemistry Tree) |
| John P. Perdew | research scientist | 2018- | Temple University |
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Publications
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| Ko HY, Santra B, DiStasio RA. (2021) Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles. Journal of Chemical Theory and Computation |
| Bhattarai P, Santra B, Wagle K, et al. (2021) Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 154: 094105 |
| Wagle K, Santra B, Bhattarai P, et al. (2021) Self-interaction correction in water-ion clusters. The Journal of Chemical Physics. 154: 094302 |
| Kaplan AD, Santra B, Bhattarai P, et al. (2020) Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory. The Journal of Chemical Physics. 153: 074114 |
| Bhattarai P, Wagle K, Shahi C, et al. (2020) A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation. The Journal of Chemical Physics. 152: 214109 |
| Sharkas K, Wagle K, Santra B, et al. (2020) Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America |
| Ko HY, Jia J, Santra B, et al. (2020) Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics I: Theory, Algorithm, and Performance. Journal of Chemical Theory and Computation |
| Xu J, Zhang C, Zhang L, et al. (2020) Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional Physical Review B. 102 |
| Zope RR, Yamamoto Y, Diaz CM, et al. (2019) A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 151: 214108 |
| Santra B, Perdew JP. (2019) Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? The Journal of Chemical Physics. 150: 174106 |