In analogy to experimental end-stations at large experimental facilities, the Computational Nanoscience End-station (CNE) provides users with the leading edge scientific instrumentation (i.e., modeling software) and expertise to perform scientific research at scale on leadership computing facilities such as the Oak Ridge Leadership Computing Facility (OLCF). The CNE currently supports large-scale electronic structure codes that allow direct ab-initio simulations of nanoscale systems as well as specialized codes for strongly correlated materials and to support atomistic simulations of magnetic nanosystems. Additionally, support of classical atomistic and coarse-grained molecular dynamics methods as well as self-consistent field theoretic approaches are also available. CNE research and development is focused toward using theory and multiscale simulations and modeling for providing interpretive and predictive frameworks for virtual design and understanding of novel nanoscale materials with specific and/or emergent properties. The CNE has been an important driver of the Center for Nanophase Materials Sciences (CNMS) user program.
CNE Capabilities include:
- Quantum Chemistry methods for molecules
- Large-scale electronic structure methods for solids and extended surfaces
- Quantum Monte Carlo approaches
- Quantum Cluster Approaches
- Density Matrix Renormalization Group
- Classical molecular dynamics methods (atomistic to coarse grained)
- Self-Consistent Field Theoretic (SCFT) approaches
- Quantum dynamics
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