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. ...@@ -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 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 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 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 G-CTMQC module provides numerical tools to perform simulations of internal
conversion (spin-allowed) and intersystem crossing (spin-forbidden) phenomena conversion (spin-allowed) and intersystem crossing (spin-forbidden) phenomena
...@@ -86,13 +86,9 @@ of G-CTMQC with QuantumModelLib (E-CAM module). ...@@ -86,13 +86,9 @@ of G-CTMQC with QuantumModelLib (E-CAM module).
Purpose of 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 **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 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]_. 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 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 ...@@ -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 (i) standard nonadiabatic situations, where spin-allowed electronic transitions among
states with the same spin multiplicity are mediated by the coupling to nuclear motion, 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 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. 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 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, 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 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 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 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 algorithm [TSH]_ and the Ehrenfest approach [EH]_. Concerning the trajectory
surface hopping method, the fewest switches scheme is implemented, along with the energy decoherence 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 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 Background Information
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