SHARC molecular dynamics software

SHARC
Initial release	2014
Stable release	2.1 / 14 October 2019; 5 years ago.
Written in	Fortran, Python
Operating system	Linux, any other Unix variety
Type	Molecular dynamics (simulation)
License	GNU GPL
Website	sharc-md.org

SHARC (Surface Hopping including ARbitrary Couplings) is an ab initio molecular dynamics program suite primarily dedicated to study the excited-state dynamics of molecules. It is free for academic use, open source released under the GNU General Public License.^[2]

History

The SHARC software suite was made publicly available in October 2014.^[3] It is developed by the SHARC development team in the group of Prof. Leticia González at the Institute of Theoretical Chemistry at the University of Vienna, Austria.

Features

The SHARC molecular dynamics software can treat non-adiabatic couplings at conical intersections, intersystem crossing induced by spin-orbit coupling, and laser couplings on an equal footing.^[4] It has interfaces to the ab initio software packages MOLPRO, MOLCAS, ORCA (quantum chemistry program), Gaussian (software), TURBOMOLE, COLUMBUS (needs MOLCAS), BAGEL and to user-created LVC (linear vibronic coupling) models, to machine learning properties via the SchNarc approach,^[5] as well as to a tool for analytical potentials. Furthermore, it includes auxiliary Python scripts for setup, maintenance and analysis of ensembles of trajectories.

Applications

The underlying methodology is based on Surface hopping, a semiclassical technique in computational chemistry. SHARC extends this method to treat spin-orbit couplings and laser interactions on an equal footing in addition to the originally included non-adiabatic effects.^[4] It has been applied to study strong laser interactions in the IBr molecule. Further applications, deal with photorelaxation in SO2, cytosine, and uracil^[6]

References

^ "Molecular Dynamics mailing list". jiscmail.ac.uk. Retrieved 2022-12-08.
^ ^a ^b "Terms of Use". sharc-md.org. Retrieved 2022-12-08.
^ "Molecular Dynamics mailing list". jiscmail.ac.uk. Retrieved 2014-11-23.
^ ^a ^b Richter, Martin; Marquetand, Philipp; González-Vázquez, Jesús; Sola, Ignacio; González, Leticia (2011-05-10). "SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings". Journal of Chemical Theory and Computation. 7 (5): 1253–1258. doi:10.1021/ct1007394. ISSN 1549-9618. PMID 26610121.
^ Westermayr, Julia; Gastegger, Michael; Marquetand, Philipp (2020-04-20). "Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics". Journal of Physical Chemistry Letters. 11 (10): 3828–3834. doi:10.1021/acs.jpclett.0c00527. PMC 7246974.
^ "Publications containing SHARC". Retrieved 2014-11-23.

External links

Official website

[Molecular_Dynamics_mailing_list21-1] "Molecular Dynamics mailing list". jiscmail.ac.uk. Retrieved 2022-12-08.

[Terms_of_Use-2] "Terms of Use". sharc-md.org. Retrieved 2022-12-08.

[Molecular_Dynamics_mailing_list10-3] "Molecular Dynamics mailing list". jiscmail.ac.uk. Retrieved 2014-11-23.

[SHARC1-4] Richter, Martin; Marquetand, Philipp; González-Vázquez, Jesús; Sola, Ignacio; González, Leticia (2011-05-10). "SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings". Journal of Chemical Theory and Computation. 7 (5): 1253–1258. doi:10.1021/ct1007394. ISSN 1549-9618. PMID 26610121.

[5] Westermayr, Julia; Gastegger, Michael; Marquetand, Philipp (2020-04-20). "Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics". Journal of Physical Chemistry Letters. 11 (10): 3828–3834. doi:10.1021/acs.jpclett.0c00527. PMC 7246974.

[6] "Publications containing SHARC". Retrieved 2014-11-23.

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