Magnetic field effects have been measured in various processes involving radical pairs, and such magnetic field effects have provided the basis for a popular hypothesis of magnetoreception in migratory song birds. The spin dynamics of radical pairs exposed to radiofrequency radiation have also been associated with changes in the production of reactive oxygen species within a biological cell, an effect that is potentially harmful. In order to investigate such phenomena theoretically, one needs to employ complex computations which rely on solving stochastic differential equations, which may appear significantly different for slightly different problems relying on spin dynamics. To avoid creating a manifold of specialized tools for various spin chemistry problems, MolSpin has been crafted as general software to handle spin systems of varied complexity. In particular, it permits solving the Liouville-von Neumann equation to obtain the time-evolution of the spin density operator, calculate quantum yields, allows us to utilize semiclassical methods, enables calculation of energy levels in an arbitrary spin system, and predicts resonance frequencies. MolSpin is designed with a high emphasis on extensibility that makes it easy to implement new or extend existing functionality.
Skip Nav Destination
Article navigation
21 November 2019
Research Article|
November 18 2019
MolSpin—Flexible and extensible general spin dynamics software
Special Collection:
Spin Chemistry
Claus Nielsen
;
Claus Nielsen
a)
1
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark
, DK-5230 Odense M, Denmark
Search for other works by this author on:
Ilia A. Solov’yov
Ilia A. Solov’yov
b)
2
Department of Physics, Carl von Ossietzky Universität Oldenburg
, Carl-von-Ossietzky-Straße 9-11, 26129 Oldenburg, Germany
Search for other works by this author on:
a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
Note: The paper is part of the JCP Special Topic on Spin Chemistry.
J. Chem. Phys. 151, 194105 (2019)
Article history
Received:
August 20 2019
Accepted:
October 25 2019
Citation
Claus Nielsen, Ilia A. Solov’yov; MolSpin—Flexible and extensible general spin dynamics software. J. Chem. Phys. 21 November 2019; 151 (19): 194105. https://doi.org/10.1063/1.5125043
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.
Related Content
Simulation of electron and nuclear spin dynamics in many-spin charge-separated states
J. Chem. Phys. (February 2025)
Spin chemistry
J. Chem. Phys. (March 2020)
Multiple spin–phonon relaxation pathways in a Kramer single-ion magnet
J. Chem. Phys. (November 2020)