Subject: Physics
Software Name: LAMMPS
Publication Year: 2024
Keyword Term: Density Functional Theory
1 to 2 of 2 Results
Mar 25, 2024 - A01: Molecular detail in fluid simulations: Density Functional Theory within component and momentum balances
Bursik, Benjamin; Stierle, Rolf; Schlaich, Alexander; Rehner, Philipp; Gross, Joachim, 2024, "Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling", https://doi.org/10.18419/darus-3769, DaRUS, V1
This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calcula... |
Mar 8, 2024 - Materials Design
Srinivasan, Prashanth; Demuriya, David; Grabowski, Blazej; Shapeev, Alexander, 2024, "Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom", https://doi.org/10.18419/darus-3891, DaRUS, V1
Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). doi:10.1038/s41524-024-01222-9 The dataset contains three folders: Data for the four figure... |