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/.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
Citation for SHARC-MN 2.0 :
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.
See
https://github.com/sharc-md/sharc/releases/tag/v3.0.0
See also
https://sharc-md.org/?page_id=2
Most recent version: 2.0
Date of most recent version: February April 6, 2023
Date of most recent manual update: April 11, 2023
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.
230414_SHARC-MN_2.0_Introduction.pdf
230411_SHARC-MN_2.0_Manual_v6.pdf
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
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
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.
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 Software Page
Computational Chemistry at the University
of Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of
Minnesota
This document was last modified on April
26, 2023.
Updated by: Software Manager