An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions

2018 ◽  
Vol 148 (10) ◽  
pp. 102340 ◽  
Author(s):  
Joseph R. Cendagorta ◽  
Zlatko Bačić ◽  
Mark E. Tuckerman
Keyword(s):  
Path Integral ◽  
Correlation Functions ◽  
Time Correlation ◽  
Time Correlation Functions ◽  
Imaginary Time ◽  
Open Chain ◽  
Time Path ◽  
Quantum Time ◽  
Sampling Approach

Machine learning-assisted approximation of symmetrized quantum time correlation functions

2021 ◽  
Author(s):  
Arif Ullah
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Real Time ◽  
Path Integral ◽  
Correlation Functions ◽  
Time Correlation ◽  
Time Correlation Functions ◽  
Imaginary Time ◽  
Quantum Time ◽  
Sampling Approach

Open-chain imaginary-time path-integral sampling approach known with the acronym OPSCF (J. Chem. Phys. 148, 102340 (2018)) is an approach to the calculation of approximate symmetrized quantum time correlation functions. In OPSCF approach, the real time t is treated as a parameter, and therefore for each real time t, a separate simulation on the imaginary time axis is needed to be run, which makes the OPSCF approach quite expensive and as a result, the approach loses the advantage of being a standard path-integral sampling approach. In this study, I propose that the use of OPSCF approach in combination with machine learning can reduce the computational cost by 75% to 90% (depending on the problem at hand). Combining OPSCF approach with ML is very straight forward which gives an upper hand to OPSCF approach over the trajectory-based methods such as the centroid molecular dynamics (CMD) and the ring-polymer molecular dynamics (RPMD).

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