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 chemistry
Website:
https://sites.google.com/view/bsantra/
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"Biswajit Santra"
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Parents

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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

Collaborators

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Robert A. DiStasio Jr. collaborator (Chemistry Tree)
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Publications

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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
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
Shahi C, Bhattarai P, Wagle K, et al. (2019) Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of Chemical Physics. 150: 174102
Santra B, Ko HY, Yeh YW, et al. (2018) Root-growth of boron nitride nanotubes: experiments and ab initio simulations. Nanoscale
Zheng L, Chen M, Sun Z, et al. (2018) Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. The Journal of Chemical Physics. 148: 164505
Chen M, Zheng L, Santra B, et al. (2018) Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nature Chemistry
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