"au:"Sagarmoy Mandal"" — arXiv2 Search

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/ Date/ Name

"au:"Sagarmoy Mandal"" — arXiv2 Search

Showing 1–8 of 8 results

/ Date/ Name

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