Commit d8fbb2a9 authored by Federica Agostini's avatar Federica Agostini
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......@@ -73,7 +73,7 @@ advances, as for the photo-current production in organic photovoltaic devices.
In addition, it is becoming clear the importance to consider spin-orbit coupling
even in those systems composed of light elements, such as oxygen and carbon, to
be able to describe processes such as intersystem crossings in organic light-emitting
diodes.
diodes.
G-CTMQC module provides numerical tools to perform simulations of internal
conversion (spin-allowed) and intersystem crossing (spin-forbidden) phenomena
......@@ -86,13 +86,9 @@ of G-CTMQC with QuantumModelLib (E-CAM module).
Purpose of Module
_________________
.. Keep the helper text below around in your module by just adding ".. " in
front of it, which turns it into a comment
**G-CTMQC** is a module for excited-state molecular dynamics simulations with various
trajectory-based algorithms, including nonadiabatic coupling and spin-orbit coupling.
trajectory-based algorithms, including nonadiabatic coupling and spin-orbit coupling.
Nuclear dynamics can be performed based on the quantum-classical algorithm derived from
the exact factorization of the electron-nuclear wavefunction [EF]_, dubbed CT-MQC [CT-MQC]_.
Recently, the extension of the exact-factorization theory has been proposed to include
......@@ -100,20 +96,20 @@ spin-orbit coupling [SOC]_. Therefore, the “generalized” algorithm is now ab
(i) standard nonadiabatic situations, where spin-allowed electronic transitions among
states with the same spin multiplicity are mediated by the coupling to nuclear motion,
and (ii) spin-orbit interactions, where spin-forbidden electronic transitions among
states of different spin multiplicity are induced by the spin-orbit coupling.
states of different spin multiplicity are induced by the spin-orbit coupling.
Electronic evolution is carried out in the adiabatic basis for standard nonadiabatic problems.
In the case of spin-orbit interactions, **G-CTMQC** offers the options to use the spin-diabatic
or the spin-adiabatic representations. Information about electronic-structure properties, ie,
energies, gradients and couplings, is calculated and read on-the-fly at the positions of the
trajectories at each time step based on the QuantumModelLib library [4] of potentials (which
**G-CTMQC** is interfaced to).
**G-CTMQC** is interfaced to).
In addition, the code offers the possibility of performing calculations with the trajectory
surface hopping algorithm [TSH]_ and the Ehrenfest approach [EH]_. Concerning the trajectory
surface hopping method, the fewest switches scheme is implemented, along with the energy decoherence
corrections to fix the overcoherence issue of surface hopping [TSH-EDC]_. For surface hopping and
Ehrenfest, only nonadiabatic couplings are currently implemented.
Ehrenfest, only nonadiabatic couplings are currently implemented.
Background Information
......
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