MolSpin
MolSpin is an open-source, general-purpose framework for molecular spin dynamics. I am the project’s lead developer, maintaining and extending the code base and developing theoretical and numerical functionality for spin-dynamics applications.
MolSpin is designed as a virtual spin-dynamics laboratory rather than as a program restricted to one calculation type. Its extensible architecture supports general spin systems and multiple propagation and analysis strategies for coherent and open-system quantum dynamics.
Current development areas include:
- general time-independent and time-dependent spin Hamiltonians;
- coherent and open-system spin dynamics;
- relaxation and dephasing models;
- stochastic Schrödinger-equation approaches;
- algorithms for larger spin systems and performance improvements;
- magnetic-resonance and spin-chemistry observables;
- reusable operator and pulse descriptions for spin-dynamics workflows.
Links: MolSpin website · MolSpin on GitHub
MolSpin publications
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G. J. Pažėra, T. P. Fay, I. A. Solov’yov, P. J. Hore, L. Gerhards. Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin. J. Chem. Theory Comput. 20(19), 8412–8421 (2024).
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L. Gerhards, C. Nielsen, D. R. Kattnig, P. J. Hore, I. A. Solov’yov. Modeling spin relaxation in complex radical systems using MolSpin. J. Comput. Chem. 44(19), 1704–1714 (2023).
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C. Nielsen, I. A. Solov’yov. MolSpin—Flexible and extensible general spin dynamics software. J. Chem. Phys. 151(19), 194105 (2019). This is the foundational MolSpin publication; I am not an author of this 2019 paper.
Related computational projects
My broader software work includes algorithm development for electronic-structure calculations, biomolecular multiscale modelling and analysis of molecular trajectories. I have also contributed to collaborative software projects such as the Automated Ligand Searcher (ALISE) and to computational workflows connecting molecular simulations with spin-dynamics observables.
Only public and released software is linked here; active private research code is intentionally not exposed on this website.