Workshop on Materials and Computational Chemistry Applications on HPC Platform
Organized under the National Supercomputing Mission (NSM)
Event Details
Date: Monday, October 9, 2023 to Wednesday, October 11, 2023
Venue: Pune and Online
Contact: mscc-workshop@cdac.in
Registration:
Google Form
About the Workshop
This workshop showcases software developed under NSM for computational studies of atoms, molecules, clusters, alloys, biomolecules, and composite materials using HPC. Sessions include lectures and live demonstrations by the developers.
Participation:
- Limited to 35 in-person participants (expenses covered for research fellows, PhD students, and postdocs)
- Open to all via online mode
Featured Software Tools
MTASpec – GUI for Quantum Chemistry
Developed using fragmentation-based molecular tailoring for efficient ab initio vibrational spectra computation. Integrates Gaussian suite and runs on Linux.
[Prof. Shridhar Gadre, SPPU]
Developed using fragmentation-based molecular tailoring for efficient ab initio vibrational spectra computation. Integrates Gaussian suite and runs on Linux.
[Prof. Shridhar Gadre, SPPU]
AMDKIIT – Linear Scaling DFT
Hybrid DFT-based MD program supporting plane-wave and pseudo-potential calculations with libXC integration. Designed for exascale systems.
[Prof. Nisanth Nair, IIT Kanpur]
Hybrid DFT-based MD program supporting plane-wave and pseudo-potential calculations with libXC integration. Designed for exascale systems.
[Prof. Nisanth Nair, IIT Kanpur]
ANN-CI – Multi-Reference QM/MM Methods
Combines quantum mechanics and machine learning for charge transfer and excited states in complex systems.
[Prof. Debashree Ghosh, IACS Kolkata]
Combines quantum mechanics and machine learning for charge transfer and excited states in complex systems.
[Prof. Debashree Ghosh, IACS Kolkata]
LITESOPH – Excited State Dynamics Toolkit
Python-based toolkit for simulating photo-induced phenomena using TDDFT codes like OCTOPUS, GPAW, and NWChem.
[Prof. Varadharajan Srinivasan, IISER Bhopal]
Python-based toolkit for simulating photo-induced phenomena using TDDFT codes like OCTOPUS, GPAW, and NWChem.
[Prof. Varadharajan Srinivasan, IISER Bhopal]
µ2Mech – Multiscale Microstructure Modelling
Integrates atomistic and phase-field simulations for predicting elastic properties during phase transformations.
[Prof. Rajdip Mukherjee, IIT Kanpur]
Integrates atomistic and phase-field simulations for predicting elastic properties during phase transformations.
[Prof. Rajdip Mukherjee, IIT Kanpur]
Important Dates
- Start of Registration: September 9, 2023
- Last Date for Registration: September 18, 2023
- Announcement of Participants: September 19, 2023
- Workshop Dates: October 9–11, 2023