Details: nanomaterial and nanoscale device simulation(rescu+ and nanodcal+ software)software should be able simulate all atoms in a material using density functional theory (dft) focusing onmolecular dynamics (md) and other ion dynamics using rescu+ software.1. software should be able to calculate electronic structure with aimd and nudged elastic band method (neb) with python api to an efficient and optimized fortran core, plus a dedicated al module.software should have following below feature:1. should offers better than ever parallelism and improved calculation times especially on clusters and supercomputers by at least one order of magnitude *.2. convenient python api to efficient fortran core3. improved parallelism, hardware portability, and performance4. focus on very large atomistic systems up to 20k+ atoms5. dipole moment, mulliken populations6. molecular dynamics, machine learning (aimd/mlmd)7. structure relaxation, nudged elastic band8. density, dos/pdos, ldos, projected ldos9. band st
Sector: Higher Education