Commit 102b7637 authored by Wolf Widerling's avatar Wolf Widerling

more reference update

parent 78956b05
Pipeline #7756 failed with stage
in 36 seconds
......@@ -91,7 +91,7 @@ The SHARC-gym allows the user to overcome this uncertainty by combining SH and Q
2)Parameter loop: In this loop, the reduced Hamiltonian is used in a QUANTUM simulation which serves as a QUANTUM reference throughout the loop. Now that a QUANTUM reference in this reduced Hamiltonian is available, the plethora of parameters available in SH can be validated for this system. If the initially used set of SH parameters was found to perform well, then the SHARC-gym is finished, resulting in a QUANTUM-validated set of parameters for the full-D SH dynamics and a reduced Hamiltonian that captures the essential dynamics of the much bigger system. If the best set of SH parameters diverges from the set that has been used to determine the reduced Hamiltonian, this new set of parameters has to be used again in the Hamiltonian loop and the process has to be repeated as a whole until the best agreement is found.
The hybrid approach of the SHARC-gym enables the use of more accurate QUANTUM methods on a subset of degrees of freedom of larger systems that - as a whole - cannot be treated using a QUANTUM method. This selection of important degrees of freedom is based solely onother dynamics result, eliminating the bias of selecting a set of reactive coordinates beforehand. The SH dynamics benefit from a validation of the chosen parameters against the QUANTUM reference. Furthermore, the SHARC-gym provides a huge amount of possible test systems to quantify the shortcomings of different parameters of SH or even SH as a whole as the SHARC-gym may result in a QUANTUM reference which disagree with all the different flavours of SH.The current implementation of the SHARC-gym uses the SH code SHARC [5]_ [6]_ and the set of QUANTUM methods implemented in QUANTICS[7]_.
The hybrid approach of the SHARC-gym enables the use of more accurate QUANTUM methods on a subset of degrees of freedom of larger systems that - as a whole - cannot be treated using a QUANTUM method. This selection of important degrees of freedom is based solely onother dynamics result, eliminating the bias of selecting a set of reactive coordinates beforehand. The SH dynamics benefit from a validation of the chosen parameters against the QUANTUM reference. Furthermore, the SHARC-gym provides a huge amount of possible test systems to quantify the shortcomings of different parameters of SH or even SH as a whole as the SHARC-gym may result in a QUANTUM reference which disagree with all the different flavours of SH.The current implementation of the SHARC-gym uses the SH code SHARC [5]_ [6]_ and the set of QUANTUM methods implemented in QUANTICS [7]_.
.. References:
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