Software

Non-adiabatic quantum dynamics

Our ring polymer surface hopping (RPSH) [1,2] is a mixed quantum-classical dynamics method that describes the non-adiabatic transitions based on Fewest-Switches Surface-Hopping (FSSH) [3] algorithm and at the same time introduces nuclear quantum effects (NQEs) such as nuclear tunneling and zero-point energy into the molecular dynamics simulations based on Feynman’s imaginary-time path integral formalism [4]. We have shared RPSH methodology with the community as an open-source software package coined SHARP pack, short for Surface Hopping and Ring Polymer package. Please refer to our recent publication on the SHARP pack for more informations. The pilot version of the SHARP pack is available through our GitHub repository.

Path integral molecular dynamics in condensed phases

Shakib Theory Group has extended the open-source DL_POLY classic v1.10 [5] code to include state-of-the-art path integral formalism for incorporating nuclear quantum effects in molecular dynamics simulations. The details of these modifications, in the context of DL_POLY Quantum suite, are provided in the link above and the code can be downloaded here. The interested reader is also referred to our recent Software paper in the J. Chem. Phys. for more details.

Note: The DL_POLY quantum project is ongoing with new implementations underway; a manual will be available in near future. For suggestions, feedbacks and questions please contact Dr. Farnaz Shakib at shakib@njit.edu. 

EC-MOF/Phase I database

The unique structural and electronic properties of pi-stacked layered metal-organic frameworks (MOFs) can be utilized as supercapcitors, field-effect transistors or optimal cathode materials in lithium-sulfur batteries. Progress in these research areas have been hampered by the lack of a comprehensive database of these electrically conductive (EC) MOFs which prevented accelerated materials discovery. Shakib Theory Group has developed EC-MOF/Phase I database which is available here, the details of Crystal Structure Producer (CrySP) are provided in the link above. 

References

[1] Shakib, F. A.; Huo, P.  J. Phys. Chem. Lett. 2017, 8, 3073.

[2] Limbu, D. K.; Shakib, F. A. J. Phys. Chem. Lett. 2023, 14, 8658.

[3] Tully, J. C. J. Chem. Phys. 1990, 93, 1061.

[4] Feynman, R. Rev. Modern Physics. 1948, 20, 367.

[5] Todorov, I. T.; Smith, W.; Trachenko, K.; Dove, M. T. J. Mater. Chem. 2006, 16, 1911.