SHARC 3.0 and SHARC-MN

June 1, 2023

Citation for SHARC 3.0 :

S. Mai, D. Avagliano, M. Heindl, P. Marquetand, M. F. S. J. Menger, M. Oppel, F. Plasser, S. Polonius, M. Ruckenbauer, Y. Shu, D.G. Truhlar, L. Zhang, P. Zobel, L. González, SHARC 3.0 2023, https://sharc-md.org/.
or
Mai, S.; Avagliano, D.; Heindl, M.; Marquetand, P.; Menger, M. F. S. J.; Oppel, M.; Plasser, F.; Polonius, S.; Ruckenbauer, M.; Shu, Y.; Truhlar, D. G.; Zhang, L.; Zobel, P.; González, L. SHARC 3.0 2023; https://sharc-md.org/.


Citation for SHARC-MN 2.0 :

Y. Shu, L. Zhang, D. G. Truhlar, SHARC-MN 2.0: A Computer Program for Electronically Nonadiabatic Trajectories with Arbitrary Couplings, University of Minnesota, Minneapolis, 2023. doi.org/10.5281/zenodo.7818893
or
Shu, Y.; Zhang, L.; Truhlar, D. G.; SHARC-MN 2.0; University of Minnesota, Minneapolis, 2023. doi.org/10.5281/zenodo.7818893

If you cite SHARC-MN you should also cite SHARC because SHARC-MN is based on SHARC.

New features in SHARC 3.0

See https://github.com/sharc-md/sharc/releases/tag/v3.0.0
See also https://sharc-md.org/?page_id=2

SHARC-MN status

Most recent version: 2.0
Date of most recent version: February April 6, 2023
Date of most recent manual update: April 11, 2023

Abstract of SHARC-MN 2.0

SHARC-MN is an extended version of SHARC. It includes all features of SHARC 2.1 plus enhancements. Most of these enhancements are also in SHARC 3.0. Both SHARC-MN and SHARC are designed for direct dynamics calculations of electronically nonadiabatic processes. A direct dynamics calculation is one in which all needed energies, gradients, and nonadiabatic couplings (NACs) are calculated by performing electronic structure calculations as they are needed in the dynamics calculations.
When molecules and materials are electronically excited, the nuclear motion is affected by more than one potential energy surface. Processes involving more than one electronic state are called electronically nonadiabatic dynamics. The SHARC and SHARC-MN codes are used for semiclassical simulation of nonadiabatic dynamical processes, i.e., for computing processes where nuclear motion, electronic-state populations, and electronic coherences are affected by more than one potential energy surface as they evolve in time.
The most important feature of SHARC-MN 2.0 that is not contained in SHARC 2.1 is that SHARC-MN 2.0 can perform coherent switching with decay of mixing (CSDM), time-derivative CSDM (tCSDM), and curvature-driven CSDM (κCSDM). SHARC-MN 2.0 also contains improved methods for surface hopping, especially fewest switches with time uncertainty and energy-based decoherence (FSTU-EDC), curvature-driven FSTU (κFSTU-EDC), and a better criterion for reflection at frustrated hops the ∇V method) And it allows adaptive time steps in the integration of the equations of motion. These new features in SHARC-MN 2.0 are also in SHARC 3.0.

Downloadable files for SHARC-MN 2.0

230414_SHARC-MN_2.0_Introduction.pdf
230411_SHARC-MN_2.0_Manual_v6.pdf

To obtain one of the codes

You do not need both. You just need one of them.

SHARC 3.0 is available at zenodo.
http://doi.org/10.5281/zenodo.7828641
SHARC-MN 2.0 is available at zenodo.
http://doi.org/10.5281/zenodo.7818894

Reading

The first paper about Minnesota modifications of SHARC was
"Implementation of Coherent Switching with Decay of Mixing into the SHARC Program," Y. Shu, L. Zhang, S. Mai, S. Sun, L. González, and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 3464-3475 (2020).
doi.org/10.1021/acs.jctc.0c00112

For the original methods in SHARC, we recommend
"A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping," S. Mai, P. Marquetand, and L. González, International Journal of Quantum Chemistry 115, 1215-1231 (2015).
doi.org/10.1002/qua.24891

Licensing

SHARC 3.0 is licensed under the GNU general public license v3.0.
SHARC-MN 2.0 is licensed under the GNU general public license v3.0.
The manual of SHARC-MN 2.0 is licensed under CC-BY-4.0.

Acknowledgment

We requested permission from the authors of SHARC 2.1 to distribute this modified version of the code, and we were given permission. We are grateful to the authors of SHARC for making their code available and for their cooperation every step of the way.
Our work on the MN extension of SHARC was supported in part by the U. S. Department of Energy, Office of Basic Energy Sciences.

Links to other pages of interest

Donald G. Truhlar's Home Page

Donald G. Truhlar's Software Page

Computational Chemistry at the University of Minnesota

Minnesota Supercomputing Institute

Department of Chemistry at the University of Minnesota

SHARC Home Page

 

 

This document was last modified on April 26, 2023.

Updated by: Software Manager