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Venue: Lecture Hall Complex, IISER Pune Campus
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Day 3: May 21, 2025
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Parallel Session I (LHC 101)Parallel Session 2 (LHC 201)Parallel Session 3 (LHC 103)Parallel Session 4 (LHC 203)
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Machine Learning 3
(Chair: Arnab Mukherjee)		Catalysis 3 & Energy
(Chair: Varadharajan Srinivasan)		Magnetism 6 and Quantum Materials 3
(Chair: Awadhesh Narayan)		Methods - Functionals
(Chair: Indra Dasgupta)
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9:00-9:25Prasenjit SenMachine Learning aided efficient screening and inverse design of materials using generative modelsPrafulla K JhaEngineering 2D Monolayers for Optimized Hydrogen Evolution: A Computational PerspectiveAmrita BhattacharyaIn search of rare earth free permanent magnetsLeeor KronikSolving the band gap and optical absorption problems of density functional theory
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9:25 - 9:50Ananth GovindrajanMachine Learnable Representations of Materials, Molecules, and Reactions for Accelerating Materials and Mechanism DiscoveryJithin John VargheseCO2 Reduction to Methanol: DFT Microkinetic Insights into Catalytic Structure-Activity RelationsKartick TarafderThe Complex Topological Order In Functional MaterialsManoj HarbolaSemi-universal solution of Thomas-Fermi equation for jellium spheres
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9:50 - 10:15Abhinav S. RamanArtificial Intelligence-Enabled Molecular Simulations: Making Computers Learn Chemistry at Aqueous Oxide InterfacesAftab AlamBiphenylene: A Promising Candidate for Renewable Energy ApplicationsGanapathy VaitheeswaranFermionic and Bosonic Topologies in Pyrite-Structured SiX₂ (X = P, As) Prasanjit SamalTowards Accurate Material Properties: New Computational Methodologies for Quantum Materials
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10:15 - 10:40Saroj Nayak Computational Design of Functional Materials: From Super Capacitor to Green HydrogenTilak DasMagnetostrictronics: A bi-directional exchange of magnetic anisotropy and elastic energiesRabeet SinghLevy-Perdew-Sahni equation and its application to perform atomic calculations
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10:40 - 11:55Poster Session and Tea
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11:55 -12:45Dilip Kanhere: 50 years of computing: The Indian scene
C. V. Raman Auditorium
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12:45-14:15Lunch at The Dining Hall Complex (First Floor)
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Parallel Session I (LHC 101)Parallel Session 2 (LHC 201)Parallel Session 3 (LHC 103)
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Machine Learning 4 + Algorithms
(Chair: Prasenjit Sen)		Semiconductor Interfaces
(Chair: Angshuman Nag)		Quantum Materials 4
(Chair: Aftab Alam)
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14:15-14:40Sudarshan VijayComputing properties of charged molecules and surfaces using efficient periodic density functional theory implementation of Coulomb kernel truncation and machine learning interatomic potentialsShobhana NarasimhanEngineering Two-Dimensional Electron and Hole Gases at Semiconductor Heterostructure InterfacesSwarup Kumar PandaCompeting Interactions, Spiral Order, and Emergent Spin Liquid Behaviour in Trigonal CaMn2P2
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14:40-15:05Anirban MukherjeeDistributed QPU+GPU implementation of Tensor Factorized Hamiltonian Downfolding for electronic structure modellingDibyajyoti GhoshA Computational Insights into the Messy World of Quantum Dot Surfaces Barun GhoshQuantum Geometry and Dynamical Axion in antiferromagnetic topological insulator MnBi₂Te₄
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15:05-15:30Paramita GhoshEpitaxial growth of thin film of germanium on 2×1 reconstructed silicon (001) surface: A kinetic Monte Carlo studySudipta KanungoNonsymorphic symmtery enforced band topology
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15:40-16:10Closing Session
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16:10 - 16:40High Tea
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19:30 - 21:00Dinner at The Dining Hall Complex (First Floor)