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"au:"Sagarmoy Mandal"" — arXiv2 Search
Showing 1–8 of 8 results
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Aug 22, 2019
Speeding-up Ab Initio Molecular Dynamics with Hybrid Functionals using Adaptively Compressed Exchange Operator based Multiple Timestepping
Jan 8, 2021
Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer Reactions in Enzymes and in Solution
Sep 3, 2022
Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe$^{2+}$/Fe$^{3+}$ Redox Reaction
May 1, 2024
Molecular Insights into the Water Dissociation and Proton Dynamics at the $β$-TaON (100)/Water Interface
Oct 14, 2021
Improving the Scaling and Performance of Multiple Time Stepping based Molecular Dynamics with Hybrid Density Functionals
Aug 31, 2023
Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
Mar 3, 2020
Efficient Computation of Free Energy Surfaces of Chemical Reactions using Ab Initio Molecular Dynamics with Hybrid Functionals and Plane Waves
Aug 30, 2024
Slow Dephasing of Coherent Optical Phonons in Two-dimensional Lead Organic Chalcogenides