Theory and multiscale computer simulations provide the interpretive and predictive framework to understand nanoscale phenomena and to aid in the design of functional nanoscale systems.
- Carbon, High-Performance Computing Cluster (2600 cores, 30 GPUs, ~30 teraflops)
- Development tools (GNU and Intel compilers and math libraries)
- Electronic structure theory codes (VASP, Q-Chem, ABINIT, GPAW, Dacapo, …)
- Molecular dynamics codes (LAMMPS, NAMD, …)
- Finite-difference time-domain codes (Lumerical, MEEP)
- Quantum dynamics and cavity quantum electrodynamics (QuaC) codes for quantum information process and quantum sensing simulations
- BLAST, a machine-learning-based toolkit for developing force fields from data sets, including optimization and validation protocols
- FANTASTX, machine learning/artificial intelligence framework to determine atomistic-level structures from multi-modal experimental and theoretical data
Technical information on the hardware, a list of applications and instructions on how to use the machine are at:
- wiki.anl.gov/cnm (Argonne login required).
- Facilitation of access to Argonne computer facilities
- Support for experimental projects
- Support for theoretical projects