Commit a56c9df3 authored by Federica Agostini's avatar Federica Agostini
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......@@ -121,13 +121,22 @@ Detailed information about the exact factorization and CT-MQC [EF]_ can be found
where the original version of the module is described. The generalized CTMQC, **G-CTMQC**, includes
various new features to original module:
* spin-allowed, between electronic states of the same spin multiplicity, and spin-forbidden, between electronic states of different spin multiplicity, transitions can be simulated; the former are mediated by the kinetic, also called nonadiabatic, coupling between electronic and nuclear motion, whereas the latter are induced by spin-orbit coupling;
* spin-allowed, between electronic states of the same spin multiplicity, and spin-forbidden,
between electronic states of different spin multiplicity, transitions can be simulated; the
former are mediated by the kinetic, also called nonadiabatic, coupling between electronic and
nuclear motion, whereas the latter are induced by spin-orbit coupling;
* G-CT-MQC calculations, based on the generalized coupled-trajectory mixed quantum-classical algorithm, can be performed in the spin-diabatic and spin-adiabatic basis for the electronic subsystem;
* G-CT-MQC calculations, based on the generalized coupled-trajectory mixed quantum-classical
algorithm, can be performed in the spin-diabatic and spin-adiabatic basis for the electronic subsystem;
* nonadiabatic calculations based on trajectory surface hopping [TSH]_ and on the Ehrenfest approach [EH]_ can be carried out, including energy decoherence corrections in surface hopping [TSH-EDC]_; the fewest switches scheme is used for surface hopping;
* nonadiabatic calculations based on trajectory surface hopping [TSH]_ and on the Ehrenfest
approach [EH]_ can be carried out, including energy decoherence corrections in surface
hopping [TSH-EDC]_; the fewest switches scheme is used for surface hopping;
* on-the-fly dynamics can be performed based on the calculation of electronic structure information, namely energies, gradients and couplings, along the trajectories via the interface to the `QuantumModelLib <https://e-cam.readthedocs.io/en/latest/Quantum-Dynamics-Modules/modules/QuantumModelLib/readme.html>`_ library.
* on-the-fly dynamics can be performed based on the calculation of electronic structure
information, namely energies, gradients and couplings, along the trajectories via the
interface to the `QuantumModelLib <https://e-cam.readthedocs.io/en/latest/Quantum-
Dynamics-Modules/modules/QuantumModelLib/readme.html>`_ library.
The new features introduced in **G-CTMQC** are documented in Refs. [SOC]_ and [G-CT-MQC]_ concerning
......@@ -311,8 +320,8 @@ __________
.. [TSH-EDC] G. Granucci, M. Persico, *J. Chem. Phys.*
**126** (2007) 134114 `DOI: 10.1063/1.2715585 <https://doi.org/10.1063/1.2715585>`_
.. [G-CT-MQC] F. Talotta, S. Morisset, N. Rougeau, D. Lauvergnat, F. Agostini,
*J. Chem. Theory Comput.* **16** (2020) 4833-4848 `DOI: 10.1021/acs.jctc.0c00493
.. [G-CT-MQC] F. Talotta, S. Morisset, N. Rougeau, D. Lauvergnat, F. Agostini,
*J. Chem. Theory Comput.* **16** (2020) 4833-4848 `DOI: 10.1021/acs.jctc.0c00493
<https://dx.doi.org/10.1021/acs.jctc.0c00493>`_
.. [PSB3] E. Marsili, M. Olivucci, D. Lauvergnat and F. Agostini, *J. Chem. Theory Comput.*
......@@ -322,4 +331,4 @@ __________
**124** (2020) 033001 `DOI: 10.1103/PhysRevLett.124.033001 <https://doi.org/10.1103/PhysRevLett.124.033001>`_
.. [IC] C. Pieoroni, E. Marsili, D. Lauvergnat and F. Agostini, *J. Chem. Phys.*
**154** (2021) 034104 `DOI: 10.1063/5.0036726 <https://doi.org/10.1063/5.0036726>`_
**154** (2021) 034104 `DOI: 10.1063/5.0036726 <https://doi.org/10.1063/5.0036726>`_
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