Theory and multiscale computer simulations provide the interpretive and predictive framework to understand nanoscale phenomena and to aid in the discovery and design of functional nanoscale systems.
Capabilities
- Carbon, High-Performance Computing Cluster (2600 cores, 30 GPUs, ~30 teraflops)
- Development tools (compilers and math libraries: GNU, Intel, NVIDIA)
- Electronic structure theory codes (VASP, Q-Chem, ABINIT, Quantum Espresso, GPAW, Dacapo, …)
- Molecular dynamics codes (LAMMPS, NAMD, …)
- Kinetic Monte Carlo codes (SPARKS)
- Finite-difference time-domain codes (Lumerical, MEEP)
- Tight-binding codes (kwant, tbmodels) and topological invariant calculations (Z2 pack)
- Quantum dynamics and cavity quantum electrodynamics (QuaC) codes for quantum optics and quantum information science modeling
- BLAST, a machine-learning-based toolkit for developing force fields from data sets, including optimization and validation protocols
- CASTING, a continuous action space tree search approach for inverse design of materials
- CEGANN, crystal edge graph attention network for multiscale classification
- Elastemp, a workflow to compute the quasi-harmonic temperature dependent elastic constants for materials
- FANTASTX, machine learning/artificial intelligence framework to determine atomic structures from experimental (currently: XAS, XRD, PDF, STEM, STM) data and simulations
- Ingrained, STEM and STM image simulation and matching code
- Microstructure3D, a framework for microstructure characterization of materials from molecular simulations and microscopy images
- Polybot-robotics, an experimental workflow design and orchestration software that integrates design of experiments, artificial intelligence/machine learning and robotized instruments for autonomous materials discovery
- NEPD, non-equilibrium, semiclassical dynamics of coupled “hot” electrons and phonons from first principles using coupled Boltzmann transport equations
- Simulating coherent optomechanics using first principles (SCOF): mixed classical/time-dependent density functional theory simulations for non-linear phononics.
Documentation
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).
Support
- Facilitation of access to Argonne computer facilities
- Support for experimental projects
- Support for theoretical projects