QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
This article describes an implementation of Ehrenfest molecular dynamics based on TDDFT and Gaussian basis sets, optimized for hybrid QM–MM simulations in GPU. The present method makes use of the equations of motion proposed by Chen et al. (J Chem Phys 135:044126, 2011), which, at variance with prev...
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| Autores principales: | Ramírez, F., Díaz Mirón, G., González Lebrero, M.C., Scherlis, D.A. |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_1432881X_v137_n9_p_Ramirez |
| Aporte de: |
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