	A	B	C	D	E	F	G	H	I
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9	Venue: Lecture Hall Complex, IISER Pune Campus
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11	Day 2: May 20, 2025
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13		Parallel Session I (LHC 101)		Parallel Session 2 (LHC 201)		Parallel Session 3 (LHC 103)
14		High throughput & ML (Chair: D. G. Kanhere)		Charge and Defects (Chair: Kavita Joshi)		Quantum Materials 1: Hall Effects and van Hove Singularities (Chair: Sreejith G. J.)
15	9:00 - 9:25	Aron Walsh	Rapid Exploration of Crystal Chemical Space	Nisanth N Nair	Excess Electron in Water	Bheemalingam Chittari	Topological Quantum Hall Phases in Twisted Bilayer Graphene and Orbital Hall Phases in Rhombohedral Multilayer Graphene
16	9:25 - 9:50	Laalitha S. I. Liyanage	High Throughput Computational Materials Design	Tanmoy Paul	Ab initio study of point defects in halide solid electrolytes	Munima B. Sahariah	Anomalous Hall Effect in Pt-based Heusler alloy
17	9:50 - 10:15					Bahadur Singh	High-Order van Hove Singularities as a Route to Emergent Quantum States
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19	10:15 - 10:45	Tea Break
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21		Parallel Session I (LHC 101)		Parallel Session 2 (LHC 201)		Parallel Session 3 (LHC 103)		Parallel Session 4 (LHC 203)
22		Machine Learning 2 (Chair: D. G. Kanhere)		Thermal properties 2 - Transport (Chair: Hena Das)		Quantum Materials 2 : Topology (Chair: B R K Nanda)		Batteries (Chair: Arun Venkatnathan)
23	10:45 - 11:10	Jan Janssen	Ab-initio Temperature Concentration Phase Diagrams	Anees Pazhedath	Unlocking the Thermal Transport in Disordered Solids: A Computational Approach using Wigner Formulation	Gour Prasad Das	The emerging world of topological semimetals	Priya Johari	Computational Design of High-Performance Electrode Materials for Next-Generation Li-ion and Na-Ion Batteries
24	11:10 - 11:35	Stefano de Gironcoli	Toward General-Purpose Machine Learning Interatomic Potentials	Ankit Jain	Accelerating thermal conductivity prediction through machine-learning	Banasree Sadhukhan	Mapping from fermionic to bosonic topology in incommensurate spin spiral of kagome-lattice YMn6Sn6	Mudit Dixit	Designing Cathode Materials for Li-Ion and Na-Ion Batteries Using Advanced Computational Methods
25	11:35 - 12:00	Amreen Bano	Machine Learning-Assisted Design and DFT Validation of High Entropy Na-Deficient Cathode Materials	Navaneeth Krishna Ravichandran	Thermal transport in Semiconductors Studied Using a Physics- and Data-Driven Solution of the Peierls-Boltzmann Equation	V Kanchana	Unveiling the Device Applications of Emerging Topological Materials Topological	W. Wasanthi P De Silva	Revolutionizing Energy Storage: The Role of DFT in Battery Material Innovation
26	12:00 - 12:25	Sai Gautam Gopalakrishnan	Machine Learning Guided Exploration of Amorphous Electrodes and Electrolytes	Koushik Pal	Indispensable roles of anharmonic renormalization, high-order scattering and wave-like tunnelling of phonons in ultralow thermal conductivity semiconductors	Poorva Singh	Unveiling Novel Topological Phases: Theoretical Insights and Predictions
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28	12:30 - 14:30	Lunch at The Dining Hall Complex (First Floor)
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30		Parallel Session I (LHC 101)		Parallel Session 2 (LHC 201)		Parallel Session 3 (LHC 103)		Parallel Session 4 (LHC 203)
31		Chemical thermodynamics (Chair: Subhradip Ghosh)		Methods 4 (Chair: Nirmal Ganguli )		Magnetism 4 (Chair: G. P Das)		2D Materials 1 (Chair: Aparna Deshpande)
32	14:30 - 14:55	Anuj Goyal	Predicting thermochemical equilibria with interacting defects: Sr(1-x)Ce(x)MnO(3-δ) alloys for water splitting	NS Vidhyadhiraja	DFT+DMFT modeling of strongly correlated electron systems	Priya Mahadevan	Examining the ground state of the Slater insulator NaOsO3	Abir De Sarkar	DFT perspectives on piezoelectricity and spin-orbitronics in selected functional 2D materials
33	14:55 - 15:20	Swastika Chatterjee	Isotopes as proxies to understand earth system processes: The role of first-principles calculations	Joydeep Bhattacharjee	Distribution of Charge Centers in Matter from Geometric Phases of Electrons	Sayantika Bhowal	Hidden Magnetic Order and Engineering of Non-Relativistic Spin Splitting	Santanu Mahapatra	Atomistic Insight to Non-Volatile Restive Switching in 2D Materials
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35		Parallel Session I (LHC 101)		Parallel Session 2 (LHC 201)		Parallel Session 3 (LHC 103)		Parallel Session 4 (LHC 203)
36		MOFs and Alloys (Chair: Subhradip Ghosh)		Semiconductors (Chair: Amrita Bhattacharya)		Magnetism 5 (Chair: G. P Das)		2D Materials 2 (Chair: Aparna Deshpande)
37	15:35-15:55	Nurapati Pantha	Metal Organic Frameworks for the detection and storage of small gases	Vaishali Shah	First principles studies on green alternatives to popular piezoelectric and photocatalytic ceramics	Anita Halder	Van der Waals Magnets: Exploring Near-Half-Metallicity and Spin-Polarized Tunneling for Future Spintronic Applications	Appalakondaiah Samudrala	Role of Interlayer coupling on electronic and optical properties of MX2 (M= Mo / W, X= S / Se) Heterobilayers
38	15:55 - 16:20	Srinivasu Kancharlapalli	Computational Studies to Explore Metal Organic Frameworks for Energy Related Applications	Vijay Kumar	Ab initio studies of halide perovskites and β-W	Suranjan Shil	Magnetic Property Calculations with DFT: When GGA Functionals Outperform Hybrid Functionals	Varadharajan Srinivasan	Plasmon Induced Energy and Charge Transfer Dynamics in Metallic Nanoparticle-MoSe2 Nanoflake Heterostructures
39	16:20 - 16:45	N S Harsha Gunda	First-Principles Insights into Interstitial–Substitutional Interactions in Titanium Alloys	Swapan K Pati	Computational Modeling of Semiconducting Materials for Their Applications in Transport Properties	Indra Dasgupta	Spin-Orbit Coupling and Emergent Topological Phases in two Dimensional Ferromagnets
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41	16:50 - 18:05	Poster Session 2 + High Tea
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43	19:00 onwards	Banquet Dinner at 2BHK Diner and Key Club The Mills (Behind Sheraton Grand Pune Station), Pune, Maharashtra 411001