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All papers authored by Biswajit Santra

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2021 Hsin-Yu Ko

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, Biswajit Santra

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, Robert A. DiStasio

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Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2020 Hsin-Yu Ko

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, Junteng Jia, Biswajit Santra

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, Xifan Wu, Roberto Car, Robert A. DiStasio Jr.

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Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

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2019 Hsin-Yu Ko

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, Linfeng Zhang

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, Biswajit Santra

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, Han Wang

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, Robert A. DiStasio Jr

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Isotope effects in liquid water via deep potential molecular dynamics

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2018 Mohan Chen

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, Biswajit Santra

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, Robert A. DiStasio Jr

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, Michael L. Klein, Roberto Car

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, Xifan Wu

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Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

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Biswajit Santra

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, Hsin-Yu Ko, Yao-Wen Yeh, Fausto Martelli

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, Igor Kaganovich, Yevgeny Raitses, Roberto Car

Root-Growth of Boron Nitride Nanotubes: Experiments and Ab Initio Simulations

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2017 P. Giannozzi

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, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas and 35 other authors

Advanced capabilities for materials modelling with Quantum ESPRESSO

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