Frontiers in Multiscale Modeling of Molecules, Materials & Biomaterials

  On the occasion of completing 25 illustrious years of the ‘Advanced Quantum Theory: Molecules to Materials’ (AQT-MTM) group, a silver jubilee conference titled ‘Frontiers in Multiscale Modeling of Molecules, Materials and Bio-Materials’ is being organized. This event aims to bring together a wide spectrum of topics in theoretical and computational sciences, spanning the domains of physics, chemistry, engineering, and biology. The primary objective of the conference is to unite various aspects of computational and theoretical sciences under a single umbrella. It seeks to bridge the quantum and classical regimes, covering systems from molecules to materials including bio-materials, and methodologies from Density Functional Theory (DFT), Quantum Many-body Methods (QMBM) to Molecular Dynamics (MD), as well as studies ranging from equilibrium to non-equilibrium phases.

The conference will feature a wide range of cutting-edge talks, including:

• Materials modeling for energy-related research, with a special emphasis on thermoelectric materials and electrode/electrolyte design for battery applications.

• Catalytic conversion of value-added products in both homogeneous and heterogeneous systems, focusing on discovering thermodynamically or kinetically favorable pathways. These catalytic studies encompass a wide range, spanning from frustrated Lewis pairs to single-atom and di-atom catalysts, and from spinel and other three-dimensional structures to organometallic complexes

• Light–matter interactions, examining transformations from physical changes to chemical conversions, with a focus on excited-state dynamics within the photophysical regime, and photochemistry leading to the generation of value-added products.

• Modeling Quantum (many-body) systems in both equilibrium and non-equilibrium settings, addressing topics, such as Majorana fermions, non-hermitian matrices and frustrated quantum spin systems and quantum transport, pushing the boundaries from molecule/quantum dot to the condensed matter systems.

• MD simulations, at both classical and ab initio levels, to investigate biomolecular interactions with external surfaces and electrode–electrolyte interfaces. These MD simulations aim to enhance energy storage and harvesting technologies and include the development of accurate force fields for MD simulations.

• A notable and emerging dimension of the conference is the integration of Artificial Intelligence (AI) and Machine Learning (ML). The ML applications help uncover key governing parameters and predict efficient materials across the diverse research areas discussed.

Overall, this conference is the first of its kind, uniquely bringing together diverse fields; from condensed matter physics to computational materials science, under one roof to foster interdisciplinary collaboration and showcase state-of-the-art theoretical and computational research.