NIST researchers have developed advanced simulation methods for quantum transport phenomena, with potential applications in molecular biophysics and beyond. Key developments include:
1. Finite-size scaling approach with golden aspect ratio: Enables accurate simulation of ionic transport in biological channels and synthetic nanopores, resolving discrepancies between experiment and computation.
2. Extended reservoir approach: Allows rigorous incorporation of particle and energy reservoirs for electronic, thermal, and energy transport, enabling efficient statistical averaging and time-dependent coupling of structural and electronic degrees of freedom.
3. Integration with tensor network and matrix product state techniques: Enables efficient simulation of complex quantum systems, with potential to advance understanding of quantum transport phenomena.
These developments have significant implications for accurate simulation of transport in various settings, from biomolecular sensing to quantum many-body systems. The research contributes to NIST’s programs in molecular biophysics and has the potential to impact other areas of research.
Source: https://www.nist.gov/programs-projects/sensing-transport-and-simulation
Keywords: Transport, Simulation, Reservoir, Conductance, Quantum
